Materials Design

Featured Dataverses

In order to use this feature you must have at least one published or linked dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

101 to 110 of 117 Results

table_thermodynamic_V_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 179.3 KB - MD5: 36f24db1c5096dce9857d4e7101066ef The free energies and the final thermodynamic database (properties) for bcc vanadium (V) using the PBE functional.
table_thermodynamic_W_bcc_PBE.txt May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Plain Text - 306.2 KB - MD5: e24e1801c00a29a8049491e2ccd32c54 The free energies and the final thermodynamic database (properties) for bcc tungsten (W) using the PBE functional.
V_bcc_PBE.tar.gz May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Gzip Archive - 92.4 MB - MD5: 0dcba687d5a37d5f8460d31f4c4fdf5b The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc vanadium (V) using the PBE functional.
W_bcc_PBE.tar.gz May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals Gzip Archive - 186.0 MB - MD5: 96f63dfcf333bb706b0abc03ecb8d9e9 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc tungsten (W) using the PBE functional.
Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Jan 11, 2023 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 the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs, - the effective quasiharmo...
Al_fcc_LDA.tar.gz Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Gzip Archive - 66.7 MB - MD5: 96d9e0e99ff31894f8edf7d35aeec759 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.
Al_fcc_PBE.tar.gz Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Gzip Archive - 63.9 MB - MD5: d81a43c176663737adeedebfa9a4fddf 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.
Mg_hcp_LDA.tar.gz Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Gzip Archive - 28.7 MB - MD5: 99759fecf1596bb8f9a614bfdce2adb3 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.
Mg_hcp_PBE.tar.gz Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Gzip Archive - 51.9 MB - MD5: 7af28e5fcbcd930791d037ffe30597d1 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.
Nb_bcc_PBE.tar.gz Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Gzip Archive - 92.7 MB - MD5: 9038fc65c17ea978b309432106818c09 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.

table_thermodynamic_V_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 179.3 KB -

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

table_thermodynamic_W_bcc_PBE.txt

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Plain Text - 306.2 KB -

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

V_bcc_PBE.tar.gz

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Gzip Archive - 92.4 MB -

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

W_bcc_PBE.tar.gz

May 12, 2023 - Data for: Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in bcc refractory metals

Gzip Archive - 186.0 MB -

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

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

Jan 11, 2023

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 the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023) This data set contains - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs, - the effective quasiharmo...

Al_fcc_LDA.tar.gz

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Gzip Archive - 66.7 MB -

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.

Al_fcc_PBE.tar.gz

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Gzip Archive - 63.9 MB -

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.

Mg_hcp_LDA.tar.gz

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Gzip Archive - 28.7 MB -

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.

Mg_hcp_PBE.tar.gz

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Gzip Archive - 51.9 MB -

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.

Nb_bcc_PBE.tar.gz

Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

Gzip Archive - 92.7 MB -

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.

Add Data

Share Dataverse

Link Dataverse

Reset Modifications