| --- |
| license: cc-by-4.0 |
| pretty_name: AI4Sci atomistic-materials v2 (universal crystal potential task) |
| tags: [materials, interatomic-potential, dft, benchmark] |
| --- |
| |
| # AI4Sci atomistic-materials v2 |
|
|
| Prepared data for the `atomistic-materials` task of |
| [T0-RSI/ai4sci-tasks](https://github.com/T0-RSI/ai4sci-tasks): develop one universal crystal |
| potential that stays MP-compatible and accurate far from equilibrium. |
|
|
| - `pool/`: training pool in ASE-LMDB shards, one directory per source: MPtrj, sAlex, MatPES-PBE, |
| and a 35 % shard sample of the OMat24 training subsets. Every composition and parent ID of an |
| evaluation material is removed. `pool/manifest.json` lists every file. |
| - `archives/val.tar`, `archives/test-inputs.tar`, `archives/test-references.tar`: validation and |
| test splits of eight suites: |
| - WBM discovery, MDR phonons, MP elasticity; |
| - PhononDB κ, MOFSimBench bulk moduli, AM26 amorphous energies and forces; |
| - cleavage energies, LiTraj nebDFT2k barriers. |
| - `archives/models.tar`: UMA-S-1.1 and two fine-tuned baselines (FAIR Chemistry License and |
| Acceptable Use Policy). |
| - `archives/baselines.tar`: the original task's 500k MPtrj + sAlex fine-tuning sample, v2-filtered. |
| - `release-manifest.json`: size and SHA-256 of every artifact. |
|
|
| Install with `environment/data/materialize.sh release DIR` from the task repository. |
|
|
| Licenses of the components: |
| - MPtrj: MIT; |
| - sAlex, OMat24 and the cleavage benchmark: CC BY 4.0; |
| - MatPES: BSD-3-Clause; |
| - Matbench Discovery references: MIT / CC BY 4.0; |
| - MOFSimBench and LiTraj: MIT; |
| - AM26: as published by Fragapane and Deringer (no license file at the pinned commit); |
| - UMA weights and derivatives: FAIR Chemistry License. |
|
|
| Cite the original datasets when using them. |
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