Institute for Materials Science

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1 to 10 of 100 Results

data.zip May 21, 2026 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials ZIP Archive - 31.6 MB - MD5: d5c85bb9407e9222441f1b4b52621a01
0.TBLITE.zip Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions ZIP Archive - 5.4 MB - MD5: e47de33e072b0e00ef67bb153ef9e829 GFN2-xTB results. Further details are found in `README.md`.
1.MOLPRO.zip Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions ZIP Archive - 47.5 MB - MD5: 45eb761439e0d43d9aefb7fa067f7fda MOLPRO results. Further details are found in `README.md`.
2.MTP.zip Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions ZIP Archive - 4.3 MB - MD5: 0857ab60a024b61f4d02f2309769204a Δ-learned MTP potentials. Further details are found in `README.md`.
3.COF.zip Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions ZIP Archive - 30.9 KB - MD5: a1c427c80d43d10f63edb2e1d998a287 COF structures. Further details are found in `README.md`.
README.md Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions Markdown Text - 2.2 KB - MD5: fe2e356315221034e4893182d3d12ec4 Description of the data.
Figure1.zip Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions ZIP Archive - 41.9 KB - MD5: 43033fbf7b9749c0a1957901f7a3e4ce Selected powder X-ray diffraction patterns at several temperatures and pressures
Figure2.zip Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions ZIP Archive - 1.9 KB - MD5: 6915ac7f35414036f9e3a62717d2eeea Volumes of the Cantor alloy and its hydride at different pressures using LVP
Figure3.zip Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions ZIP Archive - 692.1 KB - MD5: 24de50493c0e6e74a4f70cf3bbe22e0d (a) Volumes of the Cantor alloy and its hydride under compression at elevated temperatures (b) Powder X-ray diffraction data at different temperatures
Figure4.txt Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions Plain Text - 4.1 KB - MD5: 77f5f23764a1e80755864617058f7e58 Atomic volume of the fcc-structured Cantor alloy and the fcc-hydride synthesized through different pathways

data.zip

May 21, 2026 - Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials

ZIP Archive - 31.6 MB -

0.TBLITE.zip

Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions

ZIP Archive - 5.4 MB -

GFN2-xTB results. Further details are found in `README.md`.

1.MOLPRO.zip

Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions

ZIP Archive - 47.5 MB -

MOLPRO results. Further details are found in `README.md`.

2.MTP.zip

Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions

ZIP Archive - 4.3 MB -

Δ-learned MTP potentials. Further details are found in `README.md`.

3.COF.zip

Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions

ZIP Archive - 30.9 KB -

COF structures. Further details are found in `README.md`.

README.md

Feb 24, 2026 - Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions

Markdown Text - 2.2 KB -

Description of the data.

Figure1.zip

Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions

ZIP Archive - 41.9 KB -

Selected powder X-ray diffraction patterns at several temperatures and pressures

Figure2.zip

Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions

ZIP Archive - 1.9 KB -

Volumes of the Cantor alloy and its hydride at different pressures using LVP

Figure3.zip

Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions

ZIP Archive - 692.1 KB -

(a) Volumes of the Cantor alloy and its hydride under compression at elevated temperatures (b) Powder X-ray diffraction data at different temperatures

Figure4.txt

Feb 24, 2026 - Replication Data for: Synthesis of High-Entropy Hydride from the Cantor Alloy (fcc-CoCrFeNiMn) at Extreme Conditions

Plain Text - 4.1 KB -

Atomic volume of the fcc-structured Cantor alloy and the fcc-hydride synthesized through different pathways

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