ML ABN: Difference between revisions

Latest revision as of 14:35, 19 October 2023

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_MODE = train, select 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_MODE = train) and local reference configuration re-selection runs (ML_MODE = select) simply by renaming (or copying) it to ML_AB.

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-This file contains the same format and information as the {{TAG|ML_ABCAR}} file. The {{TAG|ML_ABCAR}} file is used as an input for continuation runs ({{TAG|ML_FF_ISTART}}=1 or 2). After the calculation is finished the updated information is output to the {{TAG|ML_ABNCAR}} file. This file should be then simply copied to the {{TAG|ML_ABCAR}} file for the nex continuation run.
+{{DISPLAYTITLE:ML_ABN}}
+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 {{TAGO|ML_MODE|train, select}} 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 ({{TAGO|ML_MODE|train}}) and local reference configuration re-selection runs ({{TAGO|ML_MODE|select}}) simply by renaming (or copying) it to {{FILE|ML_AB}}.
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-[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]][[Category:VASP6]]
+[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]