ML FF: Difference between revisions

Latest revision as of 14:42, 19 October 2023

This file contains the machine-learned force field, necessary for prediction-only mode (ML_MODE = run). Its format is identical to the ML_FFN file written out during training, for further details please have a look at the documentation there.

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 {{DISPLAYTITLE:ML_FF}}
+This file contains the machine-learned force field, necessary for prediction-only mode ({{TAGO|ML_MODE|run}}). Its format is identical to the {{TAG|ML_FFN}} file written out during training, for further details please have a look at the documentation there.
-This file contains the force field information.
-It is needed to run calculations using force fields only ({{TAG|ML_ISTART}}=2).
-A knewly created force field with {{TAG|ML_ISTART}}=0 or {{TAG|ML_ISTART}}=1 is written to the {{TAG|ML_FFN}} file. This file has to be copied or moved to {{TAG|ML_FF}} for a force field only calculation.
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 [[Category:Files]][[Category:Machine-learned force fields]][[Category:Input files]]