| n_procs: 26 | |
| elements: [1,6,7,8,9,15,16,17,35,53] | |
| neutral_only: true | |
| output_dir: "spice_2_full_o10_softcore_no_zwitterions" | |
| dataset: "/home/jhm/efs/test/ajc_testing/mace_scf_fitting/data/spice_2_processing/spice-2.0.1.hdf5" | |
| extra_train_configs: ["/home/jhm/efs/test/ajc_testing/lambda_mace_aux_datasets/train_large_neut_no_bad_clean_nonspice_only.xyz"] | |
| extra_test_configs: ["/home/jhm/efs/test/ajc_testing/lambda_mace_aux_datasets/test_large_neut_all_nonspice_only.xyz"] | |