jorgemunozl/mace_omat_lora_v1
Graph Machine Learning • Updated • 1
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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 |
149 |
| 2 | LIFINTERFACE_KJPAW_NPT_V2 |
477 |
| 3 | LIFINTERFACE_KJPAW_NPT |
258 |
| 4 | LIWITHF_NPT_FINAL |
3236 |
| 5 | LIWITHF_ISOLATED |
38 |
| 6 | LIF64_KJPAW_V2 |
2000 |
| 7 | LIWITHF_V3 |
1195 |
| 8 | LIF64_ISOLATED |
56 |
Total frames: 7409
Generation parameters
- Frame stride:
5 - 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("minimal_li_f_mace_dataset.extxyz", index=":")
print(f"Loaded {len(atoms_list)} configurations")
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Models trained or fine-tuned on jorgemunozl/molecular_dynamics_li_f_qe_v1