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chemical_formula_hill
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C8H12O8
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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DS_vbjvssevrff5_0
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test__Kapil-Engel__DS_vbjvssevrff5_0
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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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2023-12-02T01:06:48
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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DS_vbjvssevrff5_0
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test__Kapil-Engel__DS_vbjvssevrff5_0
C8H12O8
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Succinic acid test 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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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
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Succinic acid test 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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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
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Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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2023-12-02T01:06:48
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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DS_vbjvssevrff5_0
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2024-08-16T15:00:58
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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
[ "DS_vbjvssevrff5_0" ]
2023-12-02T01:06:48
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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DS_vbjvssevrff5_0
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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Succinic acid test 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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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
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Succinic acid test 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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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
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Succinic acid test 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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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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2023-12-02T01:06:48
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test__Kapil-Engel__DS_vbjvssevrff5_0
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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DS_vbjvssevrff5_0
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test__Kapil-Engel__DS_vbjvssevrff5_0
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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Succinic acid test 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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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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
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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']}
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test__Kapil-Engel__DS_vbjvssevrff5_0
C8H12O8
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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
[ "DS_vbjvssevrff5_0" ]
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DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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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2023-12-01T20:06:52
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DS_vbjvssevrff5_0
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test__Kapil-Engel__DS_vbjvssevrff5_0
C8H12O8
C2H3O2
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[ "succinic_acid_test_AIMS_PBE0_MBD" ]
[ "DS_vbjvssevrff5_0" ]
2023-12-02T01:06:48
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CO_1141496188555901843689342
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
[ "Venkat Kapil", "Edgar A. Engel" ]
Succinic acid test 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", "O" ]
3
200
200
5,600
0
200
0
200
0
200
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0.362224
0
2023-12-01T20:06:52
[ [ 1, 1, 1 ] ]
[ 3 ]
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/cfea7523
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DS_vbjvssevrff5_0
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test__Kapil-Engel__DS_vbjvssevrff5_0
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Dataset

DFT polymorphs PNAS 2022 PBE0 MBD succinic acid test

Description

Succinic acid test 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.

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

Venkat Kapil, Edgar A. Engel

Publication

https://doi.org/10.1073/pnas.2111769119

Original data link

https://doi.org/10.24435/materialscloud:vp-jf

License

CC-BY-4.0

Number of unique molecular configurations

200

Number of atoms

5600

Elements included

C, H, O

Properties included

energy, atomic forces, cauchy stress

Cite this dataset

Kapil, V., and Engel, E. A. DFT polymorphs PNAS 2022 PBE0 MBD succinic acid test. ColabFit, 2023. https://doi.org/10.60732/cfea7523

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