diff --git a/modelforge/dataset/yaml_files/spice1openff.yaml b/modelforge/dataset/yaml_files/spice1openff.yaml index 37406c7d..b0b87716 100644 --- a/modelforge/dataset/yaml_files/spice1openff.yaml +++ b/modelforge/dataset/yaml_files/spice1openff.yaml @@ -1,6 +1,62 @@ dataset: spice1openff -latest: full_dataset_v1 -latest_test: nc_1000_v1 +latest: full_dataset_v2 +latest_test: nc_1000_v2 +full_dataset_v2: + version: 2 + gz_data_file: + doi: 10.5281/zenodo.14264431 + length: 2545870978 + md5: 8e172839e8812747cbbf84f117168dc0 + name: SPICE1_OpenFF_dataset_v2.hdf5.gz + hdf5_data_file: + md5: 7fbf84cc98af8cd63235be88eed30f51 + name: SPICE1_OpenFF_dataset_v2.hdf5 + processed_data_file: + md5: null + name: SPICE1_OpenFF_dataset_v2_processed.npz + url: https://zenodo.org/records/14264431/files/spice_114_openff_dataset_v2.hdf5.gz +nc_1000_v2: + version: 2 + doi: 10.5281/zenodo.14269264 + gz_data_file: + length: 2534128 + md5: 9535d75cfee3facc8c1d62f1650fac07 + name: SPICE1_OpenFF_dataset_v2_nc_1000.hdf5.gz + hdf5_data_file: + md5: 31e8a613f99d215b2fbfc33c77cdeff2 + name: SPICE1_OpenFF_dataset_v2_nc_1000.hdf5 + processed_data_file: + md5: null + name: SPICE1_OpenFF_dataset_v2_nc_1000_processed.npz + url: https://zenodo.org/records/14269264/files/spice_114_openff_dataset_v2_ntc_1000.hdf5.gz +full_dataset_v2_HCNOFClS: + version: 2 + doi: 10.5281/zenodo.14264561 + gz_data_file: + length: 2306573715 + md5: 9de6a9e9e490beddfecc24332cba7f11 + name: SPICE1_OpenFF_dataset_v2_HCNOFClS.hdf5.gz + hdf5_data_file: + md5: 23c6da20754023daa37c5e24f4d3c432 + name: SPICE1_OpenFF_dataset_v2_HCNOFClS.hdf5 + processed_data_file: + md5: null + name: SPICE1_OpenFF_dataset_v2_HCNOFClS_processed.npz + url: https://zenodo.org/records/14264561/files/spice_114_openff_dataset_v2_HCNOFClS.hdf5.gz +nc_1000_v2_HCNOFClS: + version: 2 + doi: 10.5281/zenodo.14269058 + gz_data_file: + length: 2534128 + md5: fc07d6ac041b3ed835b20a50b97901d8 + name: SPICE1_OpenFF_dataset_v2_nc_1000_HCNOFClS.hdf5.gz + hdf5_data_file: + md5: 03244a62f184611bbb6680d6ef6f13e3 + name: SPICE1_OpenFF_dataset_v2_nc_1000_HCNOFClS.hdf5 + processed_data_file: + md5: null + name: SPICE1_OpenFF_dataset_v2_nc_1000_HCNOFClS_processed.npz + url: https://zenodo.org/records/14269058/files/spice_114_openff_dataset_v2_ntc_1000_HCNOFClS.hdf5.gz full_dataset_v1: version: 1 gz_data_file: