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| This file contains the force field information. | | {{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. |
| It is needed to run calculations using force fields only ({{TAG|ML_FF_ISTART}}=2).
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| A knewly created force field with {{TAG|ML_FF_ISTART}}=0 or {{TAG|ML_FF_ISTART}}=1 is written to the {{TAG|ML_FFNCAR}} 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 Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files]][[Category:Alpha]] | | [[Category:Files]][[Category:Machine-learned force fields]][[Category:Input files]] |
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.
