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benzene_test_AIMS_PBE0_MBD.xyz

645.4 kB
benzene_test_QE_PBE_TS.xyz

3.5 MB
benzene_train_FPS_AIMS_PBE0_MBD.xyz

5.7 MB
benzene_train_FPS_QE_PBE_TS.xyz

190.6 MB
benzene_val_AIMS_PBE0_MBD.xyz

679.3 kB
benzene_val_QE_PBE_TS.xyz

3.5 MB
glycine_test_AIMS_PBE0_MBD.xyz

764.4 kB
glycine_test_QE_PBE_TS.xyz

2.1 MB
glycine_train_FPS_AIMS_PBE0_MBD.xyz

12.7 MB
glycine_train_FPS_QE_PBE_TS.xyz

116.1 MB
glycine_val_AIMS_PBE0_MBD.xyz

790.0 kB
glycine_val_QE_PBE_TS.xyz

2.1 MB
input_PIMD.xml

1.5 kB
input_REMD.xml

2.2 kB
succinic_acid_test_AIMS_PBE0_MBD.xyz

634.7 kB
succinic_acid_test_QE_PBE_TS.xyz

1.7 MB
succinic_acid_train_FPS_AIMS_PBE0_MBD.xyz

5.8 MB
succinic_acid_train_FPS_QE_PBE_TS.xyz

100.9 MB
succinic_acid_val_AIMS_PBE0_MBD.xyz

635.0 kB
succinic_acid_val_QE_PBE_TS.xyz

1.7 MB