https://github.com/mineralscloud/delta-alooh-data-2023

Raw data for manuscript "High throughput sampling of phase space with deep learning potentials: δ-AlOOH at geophysical conditions" (https://arxiv.org/abs/2309.06712).
https://github.com/mineralscloud/delta-alooh-data-2023

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Raw data for manuscript "High throughput sampling of phase space with deep learning potentials: δ-AlOOH at geophysical conditions" (https://arxiv.org/abs/2309.06712).

• Host: GitHub
• URL: https://github.com/mineralscloud/delta-alooh-data-2023
• Owner: MineralsCloud
• Created: 2023-09-14T16:03:33.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2023-09-14T17:44:01.000Z (over 1 year ago)
• Last Synced: 2023-09-15T10:16:08.454Z (over 1 year ago)
• Size: 10.8 MB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
Raw data for manuscript "High throughput sampling of phase space with deep learning potentials: δ-AlOOH at geophysical conditions" (https://arxiv.org/abs/2309.06712).

## Datasets

### Mean square displacment data (`data/msd`)

The dataset in `data/msd` includes mean square displacment of atoms at different *P,T*s.

Each `.dat` file corresponds to one *P,T* point.

The nine columns in a `.dat` file corresponds to the MSD of Al(x,y,z), O(x,y,z), H(x,y,z) at every 1,000 timestep.

### Pair correlation function data (`data/rdf-300K`)

The dataset in `data/rdf-300K` includes the Pair correlation function data, i.e., $g(r)$, for different pressures at 300 K.

`rdf.dat` corresponds to total $g(r)$, and `rdf_p.dat` corresponds to partial $g(r)$. The columns are column ID, $r$, (`density[r]`, `cumulative_density[r]`)...

### P-V compression curve data at 300 K (`data/eos-300K`)

The dataset in `data/eos-300K` includes the compression curve at 300 K. The results are for 1,024 atoms. The pressure unit is bar, and the volume unit is $\mathrm{Å}^3$.

### P-V compression curve data at high-temperature (`data/eos`)

The dataset in `data/eos` includes the compression curve at high-temperature. The volumes are for conventional unit cell (8 atoms, 2 f.u.). The pressure unit is in GPa, and the volume unit is $\mathrm{\AA}^3$.