license: mit
name: MP-20-DNG
tags:
- MP-20
- crystal-generation
- materials-design
- materials-discovery
- de-novo-generation
Description
This is an OMatG (Open Materials Generation) model for de-novo generation (DNG) of inorganic crystals trained on the MP-20 dataset.
The MP-20 dataset consists of structures from the Materials Project database containing 20 or fewer atoms.
The subdirectories in this repository contain various model hyperparameters and training checkpoints for a variety of MP-20-DNG models.
Uses
The checkpoints and model hyperparameters can be used for de-novo generation of crystalline structures with OMatG, as described in the this README.md file
Recommendations
The Linear-SDE-Gamma checkpoints currently provide the best results with respect to structure stability, novelty, and uniqueness.
Citation
Please cite our paper on OpenReview if using OMatG.
Links
OMatG on GitHub: See this repository for OMatG installation, training and usage instructions.
KIM Initiative: Knowledgebase of Interatomic Models. Tools and resources for researchers in materials science and chemistry.
Fermat-ML on GitHub: Foundational Representation of Materials. Machine learning foundation model for materials and chemistry discovery.