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title: README
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# Open Materials Generation (OMatG)
## About

OMatG is a generative model for crystal structure prediction and _de novo_ generation of inorganic crystals.  
This repository hosts our model checkpoints and benchmark datasets.

## Models

Each of our models have been trained with a variety of hyperparameters as, e.g., various positional stochastic interpolants for the fractional coordinates in the unit-cell representation. 
Checkpoints for different positional stochastic interpolants are included in subdirectories within each model repository.  
  
The tables below indicate the recommended checkpoints for each model, as well as the suggested use case.  

[**Try our models live at OMatGenerate.**](https://omatgenerate.users.hsrn.nyu.edu/)


### Crystal Structure Prediction (CSP)
|model         |best checkpoints | match rate (%)| RMSE | notes |
|:------------:|:---------------:|:--------------------------:|:-----------------:|:------|
|[**Alex-MP-20-CSP**](https://huggingface.co/OMatG/Alex-MP-20-CSP)|Trig SDE Gamma   |72.50               |0.1261   |Predict inorganic crystal structures of compositions with **up to 20 atoms** per unit cell. **Largest training set; recommended over MP-20-CSP**.
|[**MP-20-CSP**](https://huggingface.co/OMatG/MP-20-CSP)     |Linear ODE       |69.83             |0.0741    |Predict inorganic crystal structures of compositions with **up to 20 atoms** per unit cell.|20-CSP.
|[**MPTS-52-CSP**](https://huggingface.co/OMatG/MPTS-52-CSP)   |Linear ODE       |27.38           |0.1970    |Predict inorganic crystal structures of compositions with **up to 52 atoms** per unit cell. Should only be used if strictly necessary; use Alex-MP-20-CSP models if possible.|
|[**perov-5-CSP**](https://huggingface.co/OMatG/perov-5-CSP)   |VPSBD ODE        |83.06             |0.3753    |Predict perovskite structures with **exactly 5 atoms** per unit cell. Should only be used if strictly necessary.|


### _De Novo_ Generation (DNG)
|model      |best checkpoints | S.U.N rate (%)| RMSD  | notes                                                                  |
|:---------:|:---------------:|:-------------:|:-----:|:----------------------------------------------------------------------:|
|[**MP-20-DNG**](https://huggingface.co/OMatG/MP-20-DNG)  |Linear SDE Gamma |22.48         |0.6357|Generate _de novo_ crystal structures with up to 20 atoms per unit cell. |


## Citation
Please cite [our paper on OpenReview](https://openreview.net/forum?id=gHGrzxFujU) if using our models or datasets.


## Links
[OMatG on GitHub](https://github.com/FERMat-ML/OMatG): See this repository for installation, training and usage instructions.  
[KIM Initiative](https://kim-initiative.org/): Knowledgebase of Interatomic Models. Tools and resources for researchers in materials science and chemistry.  
[Fermat-ML on GitHub](https://github.com/FERMat-ML): Foundational Representation of Materials. Machine learning foundation model for materials and chemistry discovery.  
[OMatGenerate](omatgenerate.users.hsrn.nyu.edu): Try our models **live** at OMatGenerate, hosted on New York University's High Speed Research Network.