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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 |
49 |
| 2 | LIFINTERFACE_KJPAW_V2 |
156 |
| 3 | LIFINTERFACE_KJPAW_NPT |
86 |
| 4 | LIFINTERFACE_KJPAW_NPT_V2 |
159 |
| 5 | LIWITHF_NPT_FINAL |
1078 |
| 6 | LIWITHF_ISOLATED |
12 |
| 7 | LIF64_KJPAW_V2 |
666 |
| 8 | LIF64_KJPAW_NPT |
666 |
| 9 | LIF64_KJPAW_NPT_V2 |
666 |
| 10 | LIF64_KJPAW_NPT_V3 |
666 |
| 11 | LIF64_KJPAW_NPT_FINAL |
666 |
| 12 | LIWITHF_V3 |
398 |
| 13 | LIF64_ISOLATED |
18 |
| 14 | BLI_V2 |
666 |
| 15 | BLI_NPT |
666 |
| 16 | BLI_INTERFACE_NPT |
410 |
| 17 | BLI_INTERFACE_NPT_FINAL |
1016 |
| 18 | BLI_INTERFACE_FINAL |
958 |
| 19 | BLI_ISOLATED |
0 |
| 20 | LIBF4_V4 |
1333 |
| 21 | LIBF4_V2 |
0 |
| 22 | LIBF4 |
0 |
| 23 | LIBF4_FINAL |
1333 |
| 24 | LIBF4_NPT |
1333 |
| 25 | LIBF4_NPT_FINAL |
1333 |
Total frames: 14334
Generation parameters
- Frame stride:
15 - 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("molecular_dynamics_li_f_qe_v3.extxyz", index=":")
print(f"Loaded {len(atoms_list)} configurations")
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