https://beta.vasp.at/wiki/index.php?action=history&feed=atom&title=ML_FFN 2026-04-23T19:20:07Z Revision history for this page on the wiki MediaWiki 1.43.8 https://beta.vasp.at/wiki/index.php?title=ML_FFN&diff=29873&oldid=prev 2025-03-07T13:36:28Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:36, 7 March 2025</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l9">Line 9:</td> <td colspan="2" class="diff-lineno">Line 9:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output <del style="font-weight: bold; text-decoration: none;">Files</del>]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output <ins style="font-weight: bold; text-decoration: none;">files</ins>]]</div></td></tr> </table>

Schlipf https://beta.vasp.at/wiki/index.php?title=ML_FFN&diff=20362&oldid=prev 2023-05-05T13:38:58Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:38, 5 May 2023</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{DISPLAYTITLE:ML_FFN}}</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{DISPLAYTITLE:ML_FFN}}</div></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>This file contains a knewly created force field from machine learning runs with the options {{TAG|<del style="font-weight: bold; text-decoration: none;">ML_ISTART</del>}}=<del style="font-weight: bold; text-decoration: none;">0 </del>or <del style="font-weight: bold; text-decoration: none;">{{TAG|ML_ISTART}}=1</del>. It's structure is identical to the {{TAG|ML_FF}} file. To be able to use the new force field from {{<del style="font-weight: bold; text-decoration: none;">TAG</del>|ML_FFN}} file it has to be simply copied to {{<del style="font-weight: bold; text-decoration: none;">TAG</del>|ML_FF}} and the {{<del style="font-weight: bold; text-decoration: none;">TAG</del>|INCAR}} tag {{TAG|<del style="font-weight: bold; text-decoration: none;">ML_ISTART</del>}}=<del style="font-weight: bold; text-decoration: none;">2 </del>has to be set.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>This <ins style="font-weight: bold; text-decoration: none;">binary </ins>file contains a knewly created force field from machine learning runs with the options {{TAG|<ins style="font-weight: bold; text-decoration: none;">ML_MODE</ins>}}=<ins style="font-weight: bold; text-decoration: none;">&lt;code&gt;train&lt;/code&gt;, &lt;code&gt;refit&lt;/code&gt; </ins>or <ins style="font-weight: bold; text-decoration: none;">&lt;code&gt;select&lt;/code&gt;</ins>. It's structure is identical to the {{TAG|ML_FF}} file. To be able to use the new force field from {{<ins style="font-weight: bold; text-decoration: none;">FILE</ins>|ML_FFN}} file it has to be simply copied to {{<ins style="font-weight: bold; text-decoration: none;">FILE</ins>|ML_FF}} and the {{<ins style="font-weight: bold; text-decoration: none;">FILE</ins>|INCAR}} tag {{TAG|<ins style="font-weight: bold; text-decoration: none;">ML_MODE</ins>}}=<ins style="font-weight: bold; text-decoration: none;">&lt;code&gt;run&lt;/code&gt; </ins>has to be set<ins style="font-weight: bold; text-decoration: none;">.</ins></div></td></tr> <tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr> <tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">Since VASP 6.4.0 the {{FILE|ML_FFN}} file starts with an ASCII header containing the most important INCAR tags in effect during generation of this force field. In Linux shells this can be easily extracted issuing the following command:</ins></div></td></tr> <tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> head -n 1 ML_FFN</ins></div></td></tr> <tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">The output may look like this:</ins></div></td></tr> <tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;"> ML_FF 0.2.1 binary { "date" : "2023-03-16T13:49:44.829", "ML_LFAST" : False, "ML_DESC_TYPE" :  0, "types" : [ "Si" ], "training_structures" : 984, "local_reference_cfgs" : [ 110 ], "descriptors" : [ 142 ], "ML_IALGO_LINREG" : 3, "ML_RCUT1" :  6.0000E+00, "ML_RCUT2" :  6.0000E+00, "ML_W1" :  1.0000E-01, "ML_SION1" :  5.0000E-01, "ML_SION2" :  5.0000E-01, "ML_LMAX2" : 4, "ML_MRB1" : 8, "ML_MRB2" : 8, "ML_IWEIGHT" : 3, "ML_WTOTEN" :  1.0000E+00, "ML_WTIFOR" :  1.0000E+00, "ML_WTSIF" :  1.0000E-10 }</ins></div></td></tr> <tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">followed by some extra spaces (because the header is always 4096 characters long). The timestamp following &lt;code&gt;"date"&lt;/code&gt; is also written to the &lt;code&gt;FFOUT&lt;/code&gt; lines in {{FILE|ML_LOGFILE}}. The &lt;code&gt;"ML_LFAST"&lt;/code&gt; item allows you to check whether this force field is ready for fast prediction mode</ins>.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]</div></td></tr> </table>

Singraber https://beta.vasp.at/wiki/index.php?title=ML_FFN&diff=16606&oldid=prev 2022-04-08T13:22:51Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 13:22, 8 April 2022</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l3">Line 3:</td> <td colspan="2" class="diff-lineno">Line 3:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine <del style="font-weight: bold; text-decoration: none;">Learning]][[Category:Machine Learned Force Fields</del>]][[Category:Output Files]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine<ins style="font-weight: bold; text-decoration: none;">-learned force fields</ins>]][[Category:Output Files]]</div></td></tr> </table>

Karsai https://beta.vasp.at/wiki/index.php?title=ML_FFN&diff=15671&oldid=prev 2022-04-07T07:24:26Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 07:24, 7 April 2022</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td></tr> <tr><td colspan="2" class="diff-side-deleted"></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins style="font-weight: bold; text-decoration: none;">{{DISPLAYTITLE:ML_FFN}}</ins></div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>This file contains a knewly created force field from machine learning runs with the options {{TAG|ML_ISTART}}=0 or {{TAG|ML_ISTART}}=1. It&#039;s structure is identical to the {{TAG|ML_FF}} file. To be able to use the new force field from {{TAG|ML_FFN}} file it has to be simply copied to {{TAG|ML_FF}} and the {{TAG|INCAR}} tag {{TAG|ML_ISTART}}=2 has to be set.</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>This file contains a knewly created force field from machine learning runs with the options {{TAG|ML_ISTART}}=0 or {{TAG|ML_ISTART}}=1. It&#039;s structure is identical to the {{TAG|ML_FF}} file. To be able to use the new force field from {{TAG|ML_FFN}} file it has to be simply copied to {{TAG|ML_FF}} and the {{TAG|INCAR}} tag {{TAG|ML_ISTART}}=2 has to be set.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files<del style="font-weight: bold; text-decoration: none;">]][[Category:Alpha</del>]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]]</div></td></tr> </table>

Karsai https://beta.vasp.at/wiki/index.php?title=ML_FFN&diff=12762&oldid=prev 2021-08-23T08:25:18Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 08:25, 23 August 2021</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>This file contains a knewly created force field from machine learning runs with the options {{TAG|<del style="font-weight: bold; text-decoration: none;">ML_FF_ISTART</del>}}=0 or {{TAG|<del style="font-weight: bold; text-decoration: none;">ML_FF_ISTART</del>}}=1. It's structure is identical to the {{TAG|ML_FF}} file. To be able to use the new force field from {{TAG|ML_FFN}} file it has to be simply copied to {{TAG|ML_FF}} and the {{TAG|INCAR}} tag {{TAG|<del style="font-weight: bold; text-decoration: none;">ML_FF_ISTART</del>}}=2 has to be set.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>This file contains a knewly created force field from machine learning runs with the options {{TAG|<ins style="font-weight: bold; text-decoration: none;">ML_ISTART</ins>}}=0 or {{TAG|<ins style="font-weight: bold; text-decoration: none;">ML_ISTART</ins>}}=1. It's structure is identical to the {{TAG|ML_FF}} file. To be able to use the new force field from {{TAG|ML_FFN}} file it has to be simply copied to {{TAG|ML_FF}} and the {{TAG|INCAR}} tag {{TAG|<ins style="font-weight: bold; text-decoration: none;">ML_ISTART</ins>}}=2 has to be set.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]][[Category:Alpha]]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]][[Category:Alpha]]</div></td></tr> </table>

Karsai https://beta.vasp.at/wiki/index.php?title=ML_FFN&diff=10976&oldid=prev 2020-02-26T15:06:52Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 15:06, 26 February 2020</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l2">Line 2:</td> <td colspan="2" class="diff-lineno">Line 2:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files<ins style="font-weight: bold; text-decoration: none;">]][[Category:Alpha</ins>]]</div></td></tr> </table>

Karsai https://beta.vasp.at/wiki/index.php?title=ML_FFN&diff=10631&oldid=prev 2020-01-30T10:39:28Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:39, 30 January 2020</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>This file contains a knewly created force field from machine learning runs with the options {{TAG|ML_FF_ISTART}}=0 or {{TAG|ML_FF_ISTART}}=1. It's structure is identical to the {{TAG|<del style="font-weight: bold; text-decoration: none;">ML_FFCAR</del>}} file. To be able to use the new force field from {{TAG|<del style="font-weight: bold; text-decoration: none;">ML_FFNCAR</del>}} file it has to be simply copied to {{TAG|ML_FF}} and the {{TAG|INCAR}} tag {{TAG|ML_FF_ISTART}}=2 has to be set.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>This file contains a knewly created force field from machine learning runs with the options {{TAG|ML_FF_ISTART}}=0 or {{TAG|ML_FF_ISTART}}=1. It's structure is identical to the {{TAG|<ins style="font-weight: bold; text-decoration: none;">ML_FF</ins>}} file. To be able to use the new force field from {{TAG|<ins style="font-weight: bold; text-decoration: none;">ML_FFN</ins>}} file it has to be simply copied to {{TAG|ML_FF}} and the {{TAG|INCAR}} tag {{TAG|ML_FF_ISTART}}=2 has to be set.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]]</div></td></tr> </table>

Karsai https://beta.vasp.at/wiki/index.php?title=ML_FFN&diff=10630&oldid=prev 2020-01-30T10:39:01Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:39, 30 January 2020</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1">Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>This file contains a knewly created force field from machine learning runs with the options {{TAG|ML_FF_ISTART}}=0 or {{TAG|ML_FF_ISTART}}=1. It's structure is identical to the {{TAG|ML_FFCAR}} file. To be able to use the new force field from {{TAG|ML_FFNCAR}} file it has to be simply copied to {{TAG|<del style="font-weight: bold; text-decoration: none;">ML_FFCAR</del>}} and the {{TAG|INCAR}} tag {{TAG|ML_FF_ISTART}}=2 has to be set.</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>This file contains a knewly created force field from machine learning runs with the options {{TAG|ML_FF_ISTART}}=0 or {{TAG|ML_FF_ISTART}}=1. It's structure is identical to the {{TAG|ML_FFCAR}} file. To be able to use the new force field from {{TAG|ML_FFNCAR}} file it has to be simply copied to {{TAG|<ins style="font-weight: bold; text-decoration: none;">ML_FF</ins>}} and the {{TAG|INCAR}} tag {{TAG|ML_FF_ISTART}}=2 has to be set.</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]]</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]]</div></td></tr> </table>

Karsai https://beta.vasp.at/wiki/index.php?title=ML_FFN&diff=10626&oldid=prev 2020-01-30T10:38:06Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:38, 30 January 2020</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l2">Line 2:</td> <td colspan="2" class="diff-lineno">Line 2:</td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>----</div></td></tr> <tr><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td><td class="diff-marker"></td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br></td></tr> <tr><td class="diff-marker" data-marker="−"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files<del style="font-weight: bold; text-decoration: none;">]][[Category:VASP6</del>]]</div></td><td class="diff-marker" data-marker="+"></td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]]</div></td></tr> </table>

Karsai https://beta.vasp.at/wiki/index.php?title=ML_FFN&diff=10624&oldid=prev 2020-01-30T10:37:53Z

<p>Karsai moved page <a href="/wiki/ML_FFNCAR" class="mw-redirect" title="ML FFNCAR">ML FFNCAR</a> to <a href="/wiki/ML_FFN" title="ML FFN">ML FFN</a></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <tr class="diff-title" lang="en"> <td colspan="1" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="1" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 10:37, 30 January 2020</td> </tr><tr><td colspan="2" class="diff-notice" lang="en"><div class="mw-diff-empty">(No difference)</div> </td></tr></table>

Karsai