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Difference between revisions of "ML FFN"
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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_FFCAR}} file. To be able to use the new force field from {{TAG|ML_FFNCAR}} file it has to be simply copied to {{TAG| | + | 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_FFCAR}} file. To be able to use the new force field from {{TAG|ML_FFNCAR}} 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. |
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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 10:39, 30 January 2020
This file contains a knewly created force field from machine learning runs with the options ML_FF_ISTART=0 or ML_FF_ISTART=1. It's structure is identical to the ML_FFCAR file. To be able to use the new force field from ML_FFNCAR file it has to be simply copied to ML_FF and the INCAR tag ML_FF_ISTART=2 has to be set.
