ML EATOM: Difference between revisions
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[[Category:Files]][[Category:Machine | [[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]] | ||
Revision as of 13:21, 8 April 2022
This file contains the total atomic energy (potential energy plus kinetic energy) for each MD step. It also contains the atomic positions and lattice parameters at every MD step. The file is only written if ML_LEATOM=.TRUE..