PN 3

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

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541 to 550 of 1,091 Results

readme.txt Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement" Plain Text - 1.3 KB - MD5: dd479ad50658b8a4997ee48a154e01eb Readme file
CCMOR2.zip Dec 19, 2023 - Softwarepackage CCMOR2 ZIP Archive - 8.4 MB - MD5: edb954007a9830d191d7ccb3223c7a1d
README.md Dec 19, 2023 - Softwarepackage CCMOR2 Markdown Text - 5.9 KB - MD5: 18613b23451f0ef31c5103dfb55da52b
combined_MTPs.tar.gz Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Gzip Archive - 480.3 KB - MD5: 0d802a23afdce2c62f307df8e7f67524 The combined MTPs for Ti, Zr, and Hf, fitted to the training sets for both the hcp and bcc phases.
Gform_vac.tar.gz Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Gzip Archive - 117.5 KB - MD5: 56c974063dc811d872567d00bf71acc1 The Gibbs energies of vacancy formation for bcc Ti, Zr, and Hf.
Hf_bcc_PBE.tar.gz Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Gzip Archive - 201.8 MB - MD5: 2807e254d44fd27f8f29c04ef2d83c9a The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc Hf using the PBE functional.
Hf_hcp_PBE.tar.gz Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Gzip Archive - 161.1 MB - MD5: 55b6564fc34fbaf0f9a8098e7ea2db28 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for hcp Hf using the PBE functional.
table-thermodynamic-Hf-bcc-PBE.tsv Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Tabular Data - 98.8 KB - 10 Variables, 1253 Observations - UNF:6:6B35IUPLYWFOsOWgjGYyVA== The free energies and the final thermodynamic database (properties) for bcc Hf using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.
table-thermodynamic-Hf-hcp-PBE.tsv Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Tabular Data - 181.4 KB - 10 Variables, 2329 Observations - UNF:6:K/h59kKzqYQ2r7M1CN6Auw== The free energies and the final thermodynamic database (properties) for hcp Hf using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.
table-thermodynamic-Ti-bcc-PBE.tsv Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition Tabular Data - 75.2 KB - 10 Variables, 971 Observations - UNF:6:M2O/opbkPnxxXARIubH7TA== The free energies and the final thermodynamic database (properties) for bcc Ti using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.

readme.txt

Dec 22, 2023 - Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"

Plain Text - 1.3 KB -

Readme file

CCMOR2.zip

Dec 19, 2023 - Softwarepackage CCMOR2

ZIP Archive - 8.4 MB -

README.md

Dec 19, 2023 - Softwarepackage CCMOR2

Markdown Text - 5.9 KB -

combined_MTPs.tar.gz

Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Gzip Archive - 480.3 KB -

The combined MTPs for Ti, Zr, and Hf, fitted to the training sets for both the hcp and bcc phases.

Gform_vac.tar.gz

Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Gzip Archive - 117.5 KB -

The Gibbs energies of vacancy formation for bcc Ti, Zr, and Hf.

Hf_bcc_PBE.tar.gz

Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Gzip Archive - 201.8 MB -

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

Hf_hcp_PBE.tar.gz

Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Gzip Archive - 161.1 MB -

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

table-thermodynamic-Hf-bcc-PBE.tsv

Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Tabular Data - 98.8 KB - 10 Variables, 1253 Observations -

The free energies and the final thermodynamic database (properties) for bcc Hf using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.

table-thermodynamic-Hf-hcp-PBE.tsv

Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Tabular Data - 181.4 KB - 10 Variables, 2329 Observations -

The free energies and the final thermodynamic database (properties) for hcp Hf using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.

table-thermodynamic-Ti-bcc-PBE.tsv

Dec 14, 2023 - Data for: Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition

Tabular Data - 75.2 KB - 10 Variables, 971 Observations -

The free energies and the final thermodynamic database (properties) for bcc Ti using the PBE functional: G, H, S, C_p, C_V, V^eq, \alpha, B_T, B_S.

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