CatalystAnonymous/catalyst_mxenes
The dataset encompasses a comprehensive collection of density functional theory (DFT) calculations for Ti$_2$CT$_y$ MXene configurations and molecular systems. It includes 50,000 calculations for training, 10,000 for testing, and an additional 1,000 larger systems to evaluate how well models generalise. These quantities (atomic forces and formation energies) are used to train and validate machine learning interatomic potential (MLIP) models. Repository Structure Datasets are… See the full description on the dataset page: https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxenes.
| Author / organization | CatalystAnonymous |
|---|---|
| License (as declared) | cc-by-nc-sa-4.0 |
| Downloads | 267 (as reported by Hugging Face) |
| Likes | 0 |
| Created | 4 May 2026 |
| Last updated at source | 18 June 2026 |
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