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int32 | software
string | method
string | adsorption_energy
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string | energy
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float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
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string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
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string | configuration_id
string | dataset_name
string | dataset_authors
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string | dataset_elements
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int64 | dataset_cauchy_stress_count
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int64 | dataset_energy_mean
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string | dataset_total_elements_ratios
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string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| 2023-12-01T23:31:14 | 11962507278726330335867907422786249028056686524077351034435954591029727116181810684867066447730649087276848832140783885490439068431510517085022355887272285 | CO_1196250727872633033586790 | BOTnet_ACAC_2022_Dihedral_scan | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| MIT | {'source-publication': 'https://doi.org/10.48550/arXiv.2205.06643', 'source-data': 'https://github.com/davkovacs/BOTNet-datasets', 'other': None} | 10.60732/b03a4349 | 2708531082354333333309868855465988803548163857176368296170555946322940060727829961417218361199564921852920197940567638745684650657716750985335936619468855 | DS_0xfqsnoawhoo_0 | BOTnet_ACAC_2022_Dihedral_scan__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__DS_0xfqsnoawhoo_0 |
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| 3 | 12172197198363900273701128188337068073602677003615573799411080695198983306924178042102436856028628179286021562157579409059618349302878907077032547716165018 | 1 | ORCA 5.0 | DFT-PBE-D3 | null | []
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| 2023-12-01T23:31:14 | 10719547642504735601840217489686133355929992290410041941812756498050103481107319424425350098359633053604132372647263710929248434788335580204005922924047623 | CO_1071954764250473560184021 | BOTnet_ACAC_2022_Dihedral_scan | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| MIT | {'source-publication': 'https://doi.org/10.48550/arXiv.2205.06643', 'source-data': 'https://github.com/davkovacs/BOTNet-datasets', 'other': None} | 10.60732/b03a4349 | 2708531082354333333309868855465988803548163857176368296170555946322940060727829961417218361199564921852920197940567638745684650657716750985335936619468855 | DS_0xfqsnoawhoo_0 | BOTnet_ACAC_2022_Dihedral_scan__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__DS_0xfqsnoawhoo_0 |
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| 2023-12-01T23:31:14 | 3972503795733625419623485655328180335393155729254748251159276656098072358062018403274312822522478692089867756036092043795065914381480657351098597140919291 | CO_3972503795733625419623485 | BOTnet_ACAC_2022_Dihedral_scan | [
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"Gregor N. C. Simm",
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"Boris Kozinsky",
"Gábor Csányi"
]
| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| 3 | 45 | 45 | 675 | 0 | 45 | 0 | 45 | 0 | 45 | -9,391.247997 | 0.128816 | 0 | 2023-12-01T18:31:15 | [
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| MIT | {'source-publication': 'https://doi.org/10.48550/arXiv.2205.06643', 'source-data': 'https://github.com/davkovacs/BOTNet-datasets', 'other': None} | 10.60732/b03a4349 | 2708531082354333333309868855465988803548163857176368296170555946322940060727829961417218361199564921852920197940567638745684650657716750985335936619468855 | DS_0xfqsnoawhoo_0 | BOTnet_ACAC_2022_Dihedral_scan__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__DS_0xfqsnoawhoo_0 |
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| 2023-12-01T23:31:14 | 12622860054802942810445436983179916883842180837158591037255941049778053710507218737080411320496788321416461605775020172084337106136638360702519124192845736 | CO_1262286005480294281044543 | BOTnet_ACAC_2022_Dihedral_scan | [
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"Ralf Drautz",
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| 3 | 45 | 45 | 675 | 0 | 45 | 0 | 45 | 0 | 45 | -9,391.247997 | 0.128816 | 0 | 2023-12-01T18:31:15 | [
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| MIT | {'source-publication': 'https://doi.org/10.48550/arXiv.2205.06643', 'source-data': 'https://github.com/davkovacs/BOTNet-datasets', 'other': None} | 10.60732/b03a4349 | 2708531082354333333309868855465988803548163857176368296170555946322940060727829961417218361199564921852920197940567638745684650657716750985335936619468855 | DS_0xfqsnoawhoo_0 | BOTnet_ACAC_2022_Dihedral_scan__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__DS_0xfqsnoawhoo_0 |
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| 3 | 12474578432116365762406384759048471159600373017623479910177882451504191455010199896826722992037026280004799167089410067193662163188011044201099684131572447 | 1 | ORCA 5.0 | DFT-PBE-D3 | null | []
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| 2023-12-01T23:31:14 | 11548603943328910221894110718791627129599352209568192453415948589692466397662134027222966655603177795776467015920809305138403571622577938454059348167261229 | CO_1154860394332891022189411 | BOTnet_ACAC_2022_Dihedral_scan | [
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"Ralf Drautz",
"Christoph Ortner",
"Boris Kozinsky",
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| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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| MIT | {'source-publication': 'https://doi.org/10.48550/arXiv.2205.06643', 'source-data': 'https://github.com/davkovacs/BOTNet-datasets', 'other': None} | 10.60732/b03a4349 | 2708531082354333333309868855465988803548163857176368296170555946322940060727829961417218361199564921852920197940567638745684650657716750985335936619468855 | DS_0xfqsnoawhoo_0 | BOTnet_ACAC_2022_Dihedral_scan__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__DS_0xfqsnoawhoo_0 |
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| 3 | 1061212218520255271271078354635876341715751454612575274978196025097746960525777733218873035398813538391358944387885666242822501079150171994751140622842749 | 1 | ORCA 5.0 | DFT-PBE-D3 | null | []
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| 2023-12-01T23:31:14 | 5694372005536136305123892133310276863825303470924214065890312182225674166946556558674913337485264437773134018166810438022764399015481070592985444741723611 | CO_5694372005536136305123892 | BOTnet_ACAC_2022_Dihedral_scan | [
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"Albert Musaelian",
"Gregor N. C. Simm",
"Ralf Drautz",
"Christoph Ortner",
"Boris Kozinsky",
"Gábor Csányi"
]
| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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]
| 3 | 45 | 45 | 675 | 0 | 45 | 0 | 45 | 0 | 45 | -9,391.247997 | 0.128816 | 0 | 2023-12-01T18:31:15 | [
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| [
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| MIT | {'source-publication': 'https://doi.org/10.48550/arXiv.2205.06643', 'source-data': 'https://github.com/davkovacs/BOTNet-datasets', 'other': None} | 10.60732/b03a4349 | 2708531082354333333309868855465988803548163857176368296170555946322940060727829961417218361199564921852920197940567638745684650657716750985335936619468855 | DS_0xfqsnoawhoo_0 | BOTnet_ACAC_2022_Dihedral_scan__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__DS_0xfqsnoawhoo_0 |
C5H8O2 | C5H8O2 | A8B5C2 | [
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| 3 | 10142995779508329415123903658542576242168466494001419858843391670636321507778631160743345889679394455668753331357773982560206831506616348590250634171550449 | 1 | ORCA 5.0 | DFT-PBE-D3 | null | []
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| null | null | null | -9,391.135973 | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | 2024-08-16T14:52:04 | 1215125720439146402114840476552299101722892685357142099753996110617157754162149818951686582655971691710405413616661217443334060032405040685856886549390506 | PO_1215125720439146402114840 | null | null | null | [
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| [
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| 2023-12-01T23:31:14 | 88171990359453513412231070412722963377191741994416990202797458138000023447110513295628848212072428079117778186932191456912080059773462798674156960921336 | CO_8817199035945351341223107 | BOTnet_ACAC_2022_Dihedral_scan | [
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"Albert Musaelian",
"Gregor N. C. Simm",
"Ralf Drautz",
"Christoph Ortner",
"Boris Kozinsky",
"Gábor Csányi"
]
| Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. | [
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]
| 3 | 45 | 45 | 675 | 0 | 45 | 0 | 45 | 0 | 45 | -9,391.247997 | 0.128816 | 0 | 2023-12-01T18:31:15 | [
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| [
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| MIT | {'source-publication': 'https://doi.org/10.48550/arXiv.2205.06643', 'source-data': 'https://github.com/davkovacs/BOTNet-datasets', 'other': None} | 10.60732/b03a4349 | 2708531082354333333309868855465988803548163857176368296170555946322940060727829961417218361199564921852920197940567638745684650657716750985335936619468855 | DS_0xfqsnoawhoo_0 | BOTnet_ACAC_2022_Dihedral_scan__Batatia-Batzner-Kovács-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csányi__DS_0xfqsnoawhoo_0 |
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