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Li–F MACE dataset
Merged DFT training data for Lithium–Fluoride systems computed with Quantum ESPRESSO (PAW).
Composition
| # | Group | Frame count |
|---|---|---|
| 1 | LIFINTERFACE_KJPAW_V1 |
150 |
| 2 | LIWITHF_ISOLATED |
64 |
| 3 | LIF64_ISOLATED |
95 |
| 4 | LIWITHF_NPT_FINAL |
150 |
| 5 | BLI_V2 |
150 |
| 6 | BLI_NPT |
150 |
| 7 | LIBF4 |
0 |
| 8 | LIBF4_NPT |
150 |
| 9 | LIBF4_NPT_FINAL |
150 |
Total frames: 1059
Generation parameters
- Frame stride:
3 - Energy key:
REF_energy - Force key:
REF_forces - Stress key:
stress(when available)
File format
Single multi-frame extxyz file.
Usage
from ase.io import read
atoms_list = read("li_f_snapshot_test.extxyz", index=":")
print(f"Loaded {len(atoms_list)} configurations")
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