Minimal Li-F MACE Dataset: Lithium-Fluoride Quantum Chemistry Training Data

7,409 frames of merged DFT training data for Lithium-Fluoride systems computed with Quantum ESPRESSO. The dataset comprises eight distinct groups, including LIFINTERFACE and LIWITHF, with frame counts ranging from 38 to 3,236. It was created by jorgemunozl and last updated on 2026-06-15.

Use Cases

• Training machine learning interatomic potentials (MACE) based on DFT-calculated energies and forces.
• Studying interface and bulk properties of Lithium-Fluoride systems based on the described LIFINTERFACE and LIWITHF groups.
• Benchmarking quantum chemistry simulation methods using the merged training data from multiple calculation sets.

Strengths

• Contains 7,409 total frames of training data.
• Comprises eight distinct calculation groups, including a large LIWITHF_NPT_FINAL set of 3,236 frames.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

huggingface user jorgemunozl

Collection Method

Merged DFT training data computed with Quantum ESPRESSO (PAW).

Freshness

Last updated 2026-06-15 21:02:57; freshness should be verified.