ML ABN: Difference between revisions

Revision as of 14:27, 13 October 2022

In context of the machine-learned force fields method this file serves as an output for the collected training data set. When running VASP with ML_ISTART=0,1 or 3 it is automatically written out whenever a learning step is performed. The file format is shared with the ML_AB input file, for further details please have a look at the ML_AB Wiki entry. An ML_ABN file can be reused as a starting point for continuation runs (ML_ISTART=1) and local reference configuration re-selection runs (ML_ISTART=3) simply by renaming (or copying) it to ML_AB.

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 {{DISPLAYTITLE:ML_ABN}}
-This file contains the same format and information as the {{TAG|ML_AB}} file. The {{TAG|ML_AB}} file is used as an input for continuation runs ({{TAG|ML_ISTART}}=1 or 3). After the calculation is finished the updated information is output to the {{TAG|ML_ABN}} file. For a continuation run this file should be simply copied to the {{TAG|ML_AB}} file.
+In context of the machine-learned force fields method this file serves as an output for the collected training data set. When running {{VASP}} with {{TAG|ML_ISTART}}=0,1 or 3 it is automatically written out whenever a learning step is performed. The file format is shared with the {{FILE|ML_AB}} input file, for further details please have a look at the {{FILE|ML_AB}} Wiki entry. An {{FILE|ML_ABN}} file can be reused as a starting point for continuation runs ({{TAG|ML_ISTART}}=1) and local reference configuration re-selection runs ({{TAG|ML_ISTART}}=3) simply by renaming (or copying) it to {{FILE|ML_AB}}.
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 [[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]