Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials (doi:10.18419/darus-3239)

View:

Part 1: Document Description
Part 2: Study Description
Part 5: Other Study-Related Materials
Entire Codebook

Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

doi:10.18419/darus-3239

DaRUS

2023-01-11

1

Jung, Jong Hyun; Srinivasan, Prashanth; Forslund, Axel; Grabowski, Blazej, 2023, "Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", https://doi.org/10.18419/darus-3239, DaRUS, V1

Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

doi:10.18419/darus-3239

Jung, Jong Hyun (University of Stuttgart)

Srinivasan, Prashanth (University of Stuttgart)

Forslund, Axel (University of Stuttgart)

Grabowski, Blazej (University of Stuttgart)

VASP

MLIP (Machine-Learning Interatomic Potentials)

Phonopy

Hiphive

LAMMPS

info:eu-repo/grantAgreement/EC/H2020/865855

INST 40/575-1 FUGG

EXC 2075 - 390740016

Postdoctoral Fellowship Program

DaRUS

Grabowski, Blazej

Forslund, Axel

2022-10-21

https://doi.org/10.18419/darus-3239

Chemistry, Density Functional Theory, Thermodynamics, Molecular Dynamics, Machine-Learning Potentials, Machine Learning, Interatomic Potential

Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: <a href="https://doi.org/10.1038/s41524-022-00956-8">10.1038/s41524-022-00956-8</a> (2023) <br> <br> This data set contains <br> - the training sets (VASP files), <br> - the low moment-tensor-potentials (MTPs) and high-MTPs, <br> - the effective quasiharmonic (QH) potentials, <br> - the free energies, <br> - and the final thermodynamic database (properties) for the four unaries: <br> Nb bcc PBE, Ni fcc PBE, Al fcc PBE, Al fcc LDA, Mg hcp PBE, and Mg hcp LDA. (niobium, nickel, aluminum, and magnesium) <br> <br> A flowchart and step-by-step methodology are provided in the Supplementary Information of the publication, and a short method in its main text, for the reproduction of the results.

J. H. Jung, P. Srinivasan, A. Forslund, and B. Grabowski, "High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", npj Comput. Mater. 9, 3 (2023).

10.1038/s41524-022-00956-8

J. H. Jung, P. Srinivasan, A. Forslund, and B. Grabowski, "High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials", npj Comput. Mater. 9, 3 (2023).

Label:

Al_fcc_LDA.tar.gz

Text:

The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for fcc Al using the LDA functional.

application/x-gzip

Label:

Al_fcc_PBE.tar.gz

Text:

The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for fcc Al using the PBE functional.

application/x-gzip

Label:

Mg_hcp_LDA.tar.gz

Text:

The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for hcp Mg using the LDA functional.

application/x-gzip

Label:

Mg_hcp_PBE.tar.gz

Text:

The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for hcp Mg using the PBE functional.

application/x-gzip

Label:

Nb_bcc_PBE.tar.gz

Text:

The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc Nb using the PBE functional.

application/x-gzip

Label:

Ni_fcc_PBE.tar.gz

Text:

The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for fcc Ni using the PBE functional.

application/x-gzip

Label:

table-thermodynamic-Al-LDA.txt

Text:

The free energies and the final thermodynamic database (properties) for fcc Al using the LDA functional.

text/plain

Label:

table-thermodynamic-Al-PBE.txt

Text:

The free energies and the final thermodynamic database (properties) for fcc Al using the PBE functional.

text/plain

Label:

table-thermodynamic-Mg-LDA.txt

Text:

The free energies and the final thermodynamic database (properties) for hcp Mg using the LDA functional.

text/plain

Label:

table-thermodynamic-Mg-PBE.txt

Text:

The free energies and the final thermodynamic database (properties) for hcp Mg using the PBE functional.

text/plain

Label:

table-thermodynamic-Nb-PBE.txt

Text:

The free energies and the final thermodynamic database (properties) for bcc Nb using the PBE functional.

text/plain

Label:

table-thermodynamic-Ni-PBE.txt

Text:

The free energies and the final thermodynamic database (properties) for fcc Ni using the PBE functional.

text/plain