mean_epoch 1943.34 median_epoch 1403.0 mean_energy_rmse 0.0008561802000000001 median_energy_rmse 0.00073764 mean_force_rmse 0.1003695 median_force_rmse 0.0904135 nfailed 0 code Pyamff code_version 8037eb98 date 09 Dec 2022 contributor Henkelman Group code_file pyamff-8037eb98.tgz