Published May 13, 2026
| Version v1
Dataset
Open
High-Pressure Inelastic Neutron Spectroscopy: A true test of Machine-Learned Interatomic Potential energy landscapes
- 1. Science and Technology Facilities Council Daresbury Laboratory
- 2. Science and Technology Facilities Council, Rutherford Appleton Laboratory
Description
Compagnion data for Paper
High-Pressure Inelastic Neutron Spectroscopy: A true test of Machine-Learned Interatomic Potential energy landscapes
Jeff Armstrong, Adam Jackson, Alin Elena, arXiv:2603.05442
Contains models, data used to produce the models and input files for MACE containting all hyperparameters.
Files
ft_6.zip
Files
(649.9 MB)
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md5:f235272d7a3bc31993e9185e14902aa6
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16.2 MB | Download |
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md5:4211af36e9a34648f7ec560eb59e53e3
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180.4 MB | Download |
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69.6 MB | Preview Download |
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md5:2f16a3ad206fed9e1cb962e5123233f4
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md5:b5e4547e351c6631f0bd7bb323c6c718
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md5:97211107c6c186bcd39b7327c1e0721f
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md5:778940b20906fe0441d0247e8a8e6e39
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md5:9a5e270996ef41aab2a640b63c92c68f
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68.9 MB | Preview Download |
Additional details
Dates
- Available
-
2026-05-13uploaded
Domain Specific Metadata
| Property | Value |
|---|---|
| Property Types | energy, forces, stress |
| Calculation Level | dft pbe+d3, dft r2scan+d4 |
| Number of elements | 4 |
| Number Of Configurations | 2000 |
| Number Of Atoms | 144 |