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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| 2023-12-02T01:06:20 | 393356039601141943020319343944826354646022853503688438357174654482680963928561920848414275933616510705675704586863402396555849972707278777231486611666768 | CO_3933560396011419430203193 | DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| 2023-12-02T01:06:20 | 6406853736669121636071671328813407873187333710980919603516674704010073306944982107609334868149835048811934116844764569988599510632787895569057143202159886 | CO_6406853736669121636071671 | DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| 4 | 3,596 | 3,594 | 109,940 | 0 | 3,596 | 0 | 3,596 | 0 | 3,596 | -23,664.642855 | 38,506,651.567973 | 0 | 2023-12-01T20:06:44 | [
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| false | null | null | -15,469.569929 | null | 2.479045 | 4.159418 | {"input": {"encut": "100 Ry", "kpoints": "2x3x3"}, "hash": "8722039970351817256879662738631659993212395373612882128442077748034676800707913967084172404101594382041547921188924448225831010954248762267687827140449371", "id": "MD_8722039970351817256879662"} | MD_8722039970351817256879662 | 2024-08-16T14:51:16 | 9084253313224768441650330290589064868231500621234150403711070347963189589327798815028062085807114459641486259798530347526590159711030008976248314993625801 | PO_9084253313224768441650330 | null | null | null | [
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| [
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| 2023-12-02T01:06:20 | 1439395166044182118020922790461780630489666537073162006524416991641284908260353164579033851628531769994463675691593900431097805030538633797855513812238410 | CO_1439395166044182118020922 | DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| 2023-12-02T01:06:20 | 12610141321049259737967440800581112525602972914664282022076067716803362179284280333865774662081794779212681924885856982851487180265720351658126625278782318 | CO_1261014132104925973796744 | DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| null | null | null | -30,928.276491 | null | 2.825931 | 7.181048 | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} | MD_8804695634554787084129937 | 2024-08-16T14:37:02 | 6806056311993150112318781095286516517564236130259837609026426049918362374770339773135299502972004788739889398548385874634333312531344120348104779428516170 | PO_6806056311993150112318781 | null | null | null | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| 4 | 3,596 | 3,594 | 109,940 | 0 | 3,596 | 0 | 3,596 | 0 | 3,596 | -23,664.642855 | 38,506,651.567973 | 0 | 2023-12-01T20:06:44 | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| null | null | null | -30,914.325057 | null | 4.151652 | 9.548951 | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} | MD_1253836397924609709183358 | 2024-08-16T15:33:44 | 6961866113598995677844469124474862083203461901163278207867680067884963120649952635838352848563049050965442269063568348267715563613624595768068848532062101 | PO_6961866113598995677844469 | null | null | null | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| null | null | null | -30,916.349971 | null | 4.201083 | 15.569837 | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} | MD_8804695634554787084129937 | 2024-08-16T15:03:48 | 6564578630849550438153744073828135571345997938815211716248814167562718244463285857728370325138287940640484612430163313654499311106353860530506667413936066 | PO_6564578630849550438153744 | null | null | null | [
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| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
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| 2023-12-02T01:06:20 | 6838938554861340533000388512087783145565671301610900130922152660743898227661636943577998320662777934047701352886124662231541523181079879569314493527844039 | CO_6838938554861340533000388 | DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train | [
"Venkat Kapil",
"Edgar A. Engel"
]
| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
"C",
"H",
"N",
"O"
]
| 4 | 3,596 | 3,594 | 109,940 | 0 | 3,596 | 0 | 3,596 | 0 | 3,596 | -23,664.642855 | 38,506,651.567973 | 0 | 2023-12-01T20:06:44 | [
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| 2023 | [
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| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1073/pnas.2111769119', 'source-data': 'https://doi.org/10.24435/materialscloud:vp-jf', 'other': ['https://github.com/venkatkapil24/data_molecular_fluctuations']} | 10.60732/358cb5ee | 7912105199743298755322229374317492561883121500478797453484682469962665158347383164136238449954437102184476909901077248947694675370091714185373679226762779 | DS_b1n228x610dj_0 | DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train__Kapil-Engel__DS_b1n228x610dj_0 |
C6H15N3O6 | C2H5NO2 | A5B2C2D | [
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| 3 | 6194467429235490237527571575387937554343516609703654407021636979935167832145561507509100558193498111901524391802515507207972597382856095462395347209590131 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | null | [
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| null | [
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| false | null | null | -23,203.551311 | null | 2.627418 | 6.978443 | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} | MD_1275013719955186013193237 | 2024-08-16T15:06:35 | 8230083029628254739748785712155353867821967321473452520247981965228319362282167990612578508159582258531588997992914918988179473718587374527318329634959133 | PO_8230083029628254739748785 | null | null | null | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD"
]
| [
"DS_op9kvcm7ui6l_0",
"DS_b1n228x610dj_0"
]
| 2023-12-02T01:06:20 | 8166847171148354413449036974770474452795827348425387113539591071172420723801309194027767099889665731417928252499292851154419425599110710531639041526652602 | CO_8166847171148354413449036 | DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train | [
"Venkat Kapil",
"Edgar A. Engel"
]
| Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction. | [
"C",
"H",
"N",
"O"
]
| 4 | 3,596 | 3,594 | 109,940 | 0 | 3,596 | 0 | 3,596 | 0 | 3,596 | -23,664.642855 | 38,506,651.567973 | 0 | 2023-12-01T20:06:44 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
0.2,
0.5,
0.1,
0.2
]
| CC-BY-4.0 | {'source-publication': 'https://doi.org/10.1073/pnas.2111769119', 'source-data': 'https://doi.org/10.24435/materialscloud:vp-jf', 'other': ['https://github.com/venkatkapil24/data_molecular_fluctuations']} | 10.60732/358cb5ee | 7912105199743298755322229374317492561883121500478797453484682469962665158347383164136238449954437102184476909901077248947694675370091714185373679226762779 | DS_b1n228x610dj_0 | DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train__Kapil-Engel__DS_b1n228x610dj_0 |
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