ML FFN: Difference between revisions
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{{DISPLAYTITLE:ML_FFN}} | |||
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. | 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:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]] | ||
Revision as of 07:24, 7 April 2022
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.