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# Open Materials Generation (OMatG)
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## About
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OMatG is a generative model for crystal structure prediction and
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This repository hosts our model checkpoints and benchmark datasets.
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## Models
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### Crystal Structure Prediction (CSP)
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|model |best checkpoints | match rate
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|:------------:|:---------------:|:--------------------------:|:-----------------:|:------|
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|[Alex-MP-20-CSP](https://huggingface.co/OMatG/Alex-MP-20-CSP)|Trig SDE Gamma |72.50 / 64.71 |0.1261 / 0.1251 |Predict inorganic crystal structures of compositions with **up to 20 atoms** per unit cell. **Largest training set; recommended over MP-20-CSP**.
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|[MP-20-CSP](https://huggingface.co/OMatG/MP-20-CSP) |Linear ODE |69.83 / 63.75 |0.0741 / 0.0720 |Predict inorganic crystal structures of compositions with **up to 20 atoms** per unit cell.|20-CSP.
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|[MPTS-52-CSP(https://huggingface.co/OMatG/MPTS-52-CSP)
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|[perov-5-CSP](https://huggingface.co/OMatG/perov-5-CSP) |VPSBD ODE |60.18 / 52.97 |0.2510 / 0.2337 |Predict perovskite structures with **exactly 5 atoms** per unit cell. Not recommended for general use.|
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### _de novo_ Generation (DNG)
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|model |best checkpoints | S.U.N rate (%)| RMSD | notes |
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|:---------:|:---------------:|:-------------:|:-----:|:----------------------------------------------------------------------:|
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|[MP-20-DNG](https://huggingface.co/OMatG/MP-20-DNG) |Linear SDE Gamma |22.07 |0.6148 |Generate _de novo_ crystal structures with up to 20 atoms per unit cell |
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## Citation
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Please cite [our paper on OpenReview](https://openreview.net/forum?id=gHGrzxFujU) if using our models or datasets.
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## Links
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[OMatG on GitHub](https://github.com/FERMat-ML/OMatG): See this repository for installation, training and usage instructions.
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[KIM Initiative](https://kim-initiative.org/): Knowledgebase of Interatomic Models. Tools and resources for researchers in materials science and chemistry.
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[Fermat-ML on GitHub](https://github.com/FERMat-ML): Foundational Representation of Materials. Machine learning foundation model for materials and chemistry discovery.
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# Open Materials Generation (OMatG)
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## About
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OMatG is a generative model for crystal structure prediction and _de novo_ generation of inorganic crystals.
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This repository hosts our model checkpoints and benchmark datasets.
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## Models
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Each of our models have been trained with a variety of stochastic interpolants.
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Checkpoints for each are included in subdirectories within each model repository.
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The tables below indicate the recommended checkpoints for each model, as well as the suggested use case.
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[**Try our models live at OMatGenerate**](https://omatgenerate.users.hsrn.nyu.edu/)
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### Crystal Structure Prediction (CSP)
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|model |best checkpoints | match rate (full/valid)(%)| RMSE (full/valid) | notes |
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|:------------:|:---------------:|:--------------------------:|:-----------------:|:------|
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|[**Alex-MP-20-CSP**](https://huggingface.co/OMatG/Alex-MP-20-CSP)|Trig SDE Gamma |72.50 / 64.71 |0.1261 / 0.1251 |Predict inorganic crystal structures of compositions with **up to 20 atoms** per unit cell. **Largest training set; recommended over MP-20-CSP**.
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|[**MP-20-CSP**](https://huggingface.co/OMatG/MP-20-CSP) |Linear ODE |69.83 / 63.75 |0.0741 / 0.0720 |Predict inorganic crystal structures of compositions with **up to 20 atoms** per unit cell.|20-CSP.
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|[**MPTS-52-CSP**](https://huggingface.co/OMatG/MPTS-52-CSP) |Linear ODE |27.38 / 25.15 |0.1970 / 0.1931 |Predict inorganic crystal structures of compositions with **up to 52 atoms** per unit cell. Not recommended for general use.|
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|[**perov-5-CSP**](https://huggingface.co/OMatG/perov-5-CSP) |VPSBD ODE |60.18 / 52.97 |0.2510 / 0.2337 |Predict perovskite structures with **exactly 5 atoms** per unit cell. Not recommended for general use.|
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### _de novo_ Generation (DNG)
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|model |best checkpoints | S.U.N rate (%)| RMSD | notes |
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|:---------:|:---------------:|:-------------:|:-----:|:----------------------------------------------------------------------:|
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|[**MP-20-DNG**](https://huggingface.co/OMatG/MP-20-DNG) |Linear SDE Gamma |22.07 |0.6148 |Generate _de novo_ crystal structures with up to 20 atoms per unit cell |
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---
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## Citation
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Please cite [our paper on OpenReview](https://openreview.net/forum?id=gHGrzxFujU) if using our models or datasets.
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---
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## Links
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[OMatG on GitHub](https://github.com/FERMat-ML/OMatG): See this repository for installation, training and usage instructions.
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[KIM Initiative](https://kim-initiative.org/): Knowledgebase of Interatomic Models. Tools and resources for researchers in materials science and chemistry.
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[Fermat-ML on GitHub](https://github.com/FERMat-ML): Foundational Representation of Materials. Machine learning foundation model for materials and chemistry discovery.
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[OMatGenerate](omatgenerate.users.hsrn.nyu.edu): Try our models **live** at OMatGenerate, hosted on New York University's High Speed Research Network.
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