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File Type: Archive

1 to 10 of 58 Results

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.
Ti_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 - 225.0 MB - MD5: 00007b9b22c4e5209ce39bbfb3e1c54e The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc Ti using the PBE functional.
Ti_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 - 183.7 MB - MD5: b629e7f39299f1c474bd505aa4d66613 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for hcp Ti using the PBE functional.
Zr_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 - 214.5 MB - MD5: 35c94c1f0ebcf510ec3fb71ad4757c35 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for bcc Zr using the PBE functional.
Zr_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 - 195.7 MB - MD5: f81fc865a1417ef50d91854a35131bb8 The training sets (VASP files), the low moment-tensor-potentials (MTPs) and high-MTPs, and the effective quasiharmonic (QH) potentials for hcp Zr using the PBE functional.
MTP-training-set.tar.gz Jun 30, 2023 - Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al Gzip Archive - 554.0 MB - MD5: 2179eeb854d0bcaf778578d24b2c5b60
AQP1.tar.gz Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels' Gzip Archive - 21.3 MB - MD5: d07962502998949580f947c62f1ef616 Simulation and analysis files of tetrameric AQP1 embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workf...

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.

Ti_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 - 225.0 MB -

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

Ti_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 - 183.7 MB -

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

Zr_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 - 214.5 MB -

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

Zr_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 - 195.7 MB -

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

MTP-training-set.tar.gz

Jun 30, 2023 - Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al

Gzip Archive - 554.0 MB -

AQP1.tar.gz

Jun 30, 2023 - Supplementary Material for 'Entropic barrier of water permeation through single-file channels'

Gzip Archive - 21.3 MB -

Simulation and analysis files of tetrameric AQP1 embedded in E. coli PLE membrane model. All-atom simulation using CHARMM36m force field. Structures after 500ns at 277K, 289K, 296K and 309K are also included. Guides how to run and analyse the simulations are included in the workf...

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