{"columns":[{"name":"id","type":"string"},{"name":"hash","type":"string"},{"name":"name","type":"string"},{"name":"last_modified","type":"timestamp[us]"},{"name":"nconfigurations","type":"int32"},{"name":"nproperty_objects","type":"int64"},{"name":"nsites","type":"int64"},{"name":"nelements","type":"int32"},{"name":"elements","type":"list<element: string>"},{"name":"total_elements_ratios","type":"list<element: double>"},{"name":"nperiodic_dimensions","type":"list<element: int32>"},{"name":"dimension_types","type":"list<element: list<element: int32>>"},{"name":"energy_count","type":"int64"},{"name":"energy_mean","type":"double"},{"name":"energy_variance","type":"double"},{"name":"atomization_energy_count","type":"int64"},{"name":"adsorption_energy_count","type":"int64"},{"name":"energy_above_hull_count","type":"int64"},{"name":"formation_energy_count","type":"int64"},{"name":"atomic_forces_count","type":"int64"},{"name":"electronic_band_gap_count","type":"int64"},{"name":"cauchy_stress_count","type":"int64"},{"name":"authors","type":"list<element: string>"},{"name":"description","type":"string"},{"name":"extended_id","type":"string"},{"name":"license","type":"string"},{"name":"links","type":"string"},{"name":"publication_year","type":"string"},{"name":"doi","type":"string"},{"name":"equilibrium","type":"bool"},{"name":"methods","type":"list<element: string>"},{"name":"software","type":"list<element: string>"},{"name":"date_added_to_colabfit","type":"timestamp[us]"},{"name":"date_requested","type":"timestamp[us]"}],"n_rows":1,"rows_kept":1,"cut":false,"text_format":"parquet-jsonl-2026-10-02","bounds":{"document_bytes":16777216,"package_text_limit_bytes":33554432,"package_text_slack_bytes":1024,"rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0,"cell_chars":16384,"cell_head_chars":4096,"vector_min":64,"vector_head_fixed":16,"vector_head_variable":64,"kv_value_chars":1048576,"nesting_max":64,"binary_text":true},"cells_cut":0,"cells_bad_utf8":0,"cells_raw":0,"cells_binary":0,"cells_binary_text":0,"cells_vector":0,"n_row_groups":1,"reader":"pyarrow 23.0.1, python 3.13","created_by":"parquet-cpp-arrow version 18.1.0","schema":{"fields":[{"name":"id","type":"string","nullable":true,"metadata":[["VAST:column_id","64"]],"children":null},{"name":"hash","type":"string","nullable":true,"metadata":[["VAST:column_id","65"]],"children":null},{"name":"name","type":"string","nullable":true,"metadata":[["VAST:column_id","66"]],"children":null},{"name":"last_modified","type":"timestamp[us]","nullable":true,"metadata":[["VAST:column_id","67"]],"children":null},{"name":"nconfigurations","type":"int32","nullable":true,"metadata":[["VAST:column_id","68"]],"children":null},{"name":"nproperty_objects","type":"int64","nullable":true,"metadata":[["VAST:column_id","69"]],"children":null},{"name":"nsites","type":"int64","nullable":true,"metadata":[["VAST:column_id","70"]],"children":null},{"name":"nelements","type":"int32","nullable":true,"metadata":[["VAST:column_id","71"]],"children":null},{"name":"elements","type":"list<element: string>","nullable":true,"metadata":[["VAST:column_id","72"]],"children":[{"name":"element","type":"string","nullable":true,"metadata":[["VAST:column_id","73"]],"children":null}]},{"name":"total_elements_ratios","type":"list<element: double>","nullable":true,"metadata":[["VAST:column_id","74"]],"children":[{"name":"element","type":"double","nullable":true,"metadata":[["VAST:column_id","75"]],"children":null}]},{"name":"nperiodic_dimensions","type":"list<element: int32>","nullable":true,"metadata":[["VAST:column_id","76"]],"children":[{"name":"element","type":"int32","nullable":true,"metadata":[["VAST:column_id","77"]],"children":null}]},{"name":"dimension_types","type":"list<element: list<element: int32>>","nullable":true,"metadata":[["VAST:column_id","78"]],"children":[{"name":"element","type":"list<element: int32>","nullable":true,"metadata":[["VAST:column_id","79"]],"children":[{"name":"element","type":"int32","nullable":true,"metadata":[["VAST:column_id","80"]],"children":null}]}]},{"name":"energy_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","81"]],"children":null},{"name":"energy_mean","type":"double","nullable":true,"metadata":[["VAST:column_id","82"]],"children":null},{"name":"energy_variance","type":"double","nullable":true,"metadata":[["VAST:column_id","83"]],"children":null},{"name":"atomization_energy_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","84"]],"children":null},{"name":"adsorption_energy_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","85"]],"children":null},{"name":"energy_above_hull_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","86"]],"children":null},{"name":"formation_energy_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","87"]],"children":null},{"name":"atomic_forces_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","88"]],"children":null},{"name":"electronic_band_gap_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","89"]],"children":null},{"name":"cauchy_stress_count","type":"int64","nullable":true,"metadata":[["VAST:column_id","90"]],"children":null},{"name":"authors","type":"list<element: string>","nullable":true,"metadata":[["VAST:column_id","91"]],"children":[{"name":"element","type":"string","nullable":true,"metadata":[["VAST:column_id","92"]],"children":null}]},{"name":"description","type":"string","nullable":true,"metadata":[["VAST:column_id","93"]],"children":null},{"name":"extended_id","type":"string","nullable":true,"metadata":[["VAST:column_id","94"]],"children":null},{"name":"license","type":"string","nullable":true,"metadata":[["VAST:column_id","95"]],"children":null},{"name":"links","type":"string","nullable":true,"metadata":[["VAST:column_id","96"]],"children":null},{"name":"publication_year","type":"string","nullable":true,"metadata":[["VAST:column_id","97"]],"children":null},{"name":"doi","type":"string","nullable":true,"metadata":[["VAST:column_id","98"]],"children":null},{"name":"equilibrium","type":"bool","nullable":true,"metadata":[["VAST:column_id","99"]],"children":null},{"name":"methods","type":"list<element: string>","nullable":true,"metadata":[["VAST:column_id","100"]],"children":[{"name":"element","type":"string","nullable":true,"metadata":[["VAST:column_id","101"]],"children":null}]},{"name":"software","type":"list<element: string>","nullable":true,"metadata":[["VAST:column_id","102"]],"children":[{"name":"element","type":"string","nullable":true,"metadata":[["VAST:column_id","103"]],"children":null}]},{"name":"date_added_to_colabfit","type":"timestamp[us]","nullable":true,"metadata":[["VAST:column_id","104"]],"children":null},{"name":"date_requested","type":"timestamp[us]","nullable":true,"metadata":[["VAST:column_id","105"]],"children":null}],"parquet":"required group field_id=-1 schema {\n  optional binary field_id=-1 id (String);\n  optional binary field_id=-1 hash (String);\n  optional binary field_id=-1 name (String);\n  optional int64 field_id=-1 last_modified (Timestamp(isAdjustedToUTC=false, timeUnit=microseconds, is_from_converted_type=false, force_set_converted_type=false));\n  optional int32 field_id=-1 nconfigurations;\n  optional int64 field_id=-1 nproperty_objects;\n  optional int64 field_id=-1 nsites;\n  optional int32 field_id=-1 nelements;\n  optional group field_id=-1 elements (List) {\n    repeated group field_id=-1 list {\n      optional binary field_id=-1 element (String);\n    }\n  }\n  optional group field_id=-1 total_elements_ratios (List) {\n    repeated group field_id=-1 list {\n      optional double field_id=-1 element;\n    }\n  }\n  optional group field_id=-1 nperiodic_dimensions (List) {\n    repeated group field_id=-1 list {\n      optional int32 field_id=-1 element;\n    }\n  }\n  optional group field_id=-1 dimension_types (List) {\n    repeated group field_id=-1 list {\n      optional group field_id=-1 element (List) {\n        repeated group field_id=-1 list {\n          optional int32 field_id=-1 element;\n        }\n      }\n    }\n  }\n  optional int64 field_id=-1 energy_count;\n  optional double field_id=-1 energy_mean;\n  optional double field_id=-1 energy_variance;\n  optional int64 field_id=-1 atomization_energy_count;\n  optional int64 field_id=-1 adsorption_energy_count;\n  optional int64 field_id=-1 energy_above_hull_count;\n  optional int64 field_id=-1 formation_energy_count;\n  optional int64 field_id=-1 atomic_forces_count;\n  optional int64 field_id=-1 electronic_band_gap_count;\n  optional int64 field_id=-1 cauchy_stress_count;\n  optional group field_id=-1 authors (List) {\n    repeated group field_id=-1 list {\n      optional binary field_id=-1 element (String);\n    }\n  }\n  optional binary field_id=-1 description (String);\n  optional binary field_id=-1 extended_id (String);\n  optional binary field_id=-1 license (String);\n  optional binary field_id=-1 links (String);\n  optional binary field_id=-1 publication_year (String);\n  optional binary field_id=-1 doi (String);\n  optional boolean field_id=-1 equilibrium;\n  optional group field_id=-1 methods (List) {\n    repeated group field_id=-1 list {\n      optional binary field_id=-1 element (String);\n    }\n  }\n  optional group field_id=-1 software (List) {\n    repeated group field_id=-1 list {\n      optional binary field_id=-1 element (String);\n    }\n  }\n  optional int64 field_id=-1 date_added_to_colabfit (Timestamp(isAdjustedToUTC=false, timeUnit=microseconds, is_from_converted_type=false, force_set_converted_type=false));\n  optional int64 field_id=-1 date_requested (Timestamp(isAdjustedToUTC=false, timeUnit=microseconds, is_from_converted_type=false, force_set_converted_type=false));\n}\n"},"kv_metadata":[["ARROW:schema",{"$cut":{"chars":6040,"head":""}}]]}
["DS_jol8dvjej92n_0","11623677156031246190818539673639302737885660753998095603723215010956859746106580093593978867623187772542056438442149327162402897374158304948694022023825243","sGDML_Benzene_ccsdt_NC2018_test","2025-09-23T20:03:55.000000",500,500,6000,2,["C","H"],[0.5,0.5],[0],[[0,0,0]],500,-6297.4418998577385,0.010824825573830915,0,0,0,0,500,0,500,["Stefan Chmiela","Huziel E. Sauceda","Klaus-Robert Müller","Alexandre Tkatchenko"],"The test set of a train/test pair from the benzene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running ab initio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K during a 200 ps simulation with a resolution of 0.5 fs. Energies and forces were recalculated using all-electron coupled cluster with single , double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set cc-pVDZ was used for benzene. All calculations were performed with the Psi4 software suite.","sGDML_Benzene_ccsdt_NC2018_test__Chmiela-Sauceda-Muller-Tkatchenko__DS_jol8dvjej92n_0","MIT","{'source-publication': 'https://doi.org/10.1038/s41467-018-06169-2', 'source-data': 'http://sgdml.org/', 'other': None}","2023","10.60732/81df086b",false,["CCSD(T)"],["Psi4"],"2023-09-18T00:00:00.000000","2023-09-18T00:00:00.000000"]