PN 3

SimTech EXC 2075 Project Network 3 "Data-integrated model reduction for particles and continua"

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501 to 510 of 793 Results

topol.top Mar 8, 2023 - Molecular simulation scripts for bulk solutions Unknown - 159 B - MD5: ac3a08e7abbf739f86f7968a2dddb5f8 GROMACS topology file
Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Jan 11, 2023 - Materials Design 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.
Ni_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 - 119.2 MB - MD5: 0f30466d39f7b27603317a313e4b1bab 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.
table-thermodynamic-Al-LDA.txt Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Plain Text - 72.0 KB - MD5: 6274546e248297eafdc7e1295dcbecb0 The free energies and the final thermodynamic database (properties) for fcc Al using the LDA functional.
table-thermodynamic-Al-PBE.txt Jan 11, 2023 - Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials Plain Text - 72.0 KB - MD5: eafbc1d607b533e03dbf4deacf1d29c9 The free energies and the final thermodynamic database (properties) for fcc Al using the PBE functional.

topol.top

Mar 8, 2023 - Molecular simulation scripts for bulk solutions

Unknown - 159 B -

GROMACS topology file

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

Jan 11, 2023 - Materials Design

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.

Ni_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 - 119.2 MB -

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.

table-thermodynamic-Al-LDA.txt

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

Plain Text - 72.0 KB -

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

table-thermodynamic-Al-PBE.txt

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

Plain Text - 72.0 KB -

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

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