ML FFN: Difference between revisions

Revision as of 08:25, 23 August 2021

This file contains a knewly created force field from machine learning runs with the options ML_ISTART=0 or ML_ISTART=1. It's structure is identical to the ML_FF file. To be able to use the new force field from ML_FFN file it has to be simply copied to ML_FF and the INCAR tag ML_ISTART=2 has to be set.

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-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_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_FF_ISTART}}=2 has to be set.
+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'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.
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 [[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]][[Category:Alpha]]