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--- |
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license: mit |
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name: MPTS-52-CSP |
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tags: |
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- crystal-generation |
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- materials-design |
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- materials-discovery |
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- structure-prediction |
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--- |
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# Description |
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This is an [OMatG (Open Materials Generation)](https://github.com/FERMat-ML/OMatG) model for crystal structure prediction |
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(CSP) of inorganic crystals trained on the MPTS-52 (Materials Project Time Splits) dataset. |
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The subdirectories in this repository contain various model hyperparameters and training checkpoints for a |
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variety of MTPS-52-CSP models. |
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# Uses |
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The checkpoints and model hyperparameters can be used for prediction of crystalline structures with |
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OMatG, |
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as described in the [this README.md file](https://github.com/FERMat-ML/OMatG/blob/main/README.md) |
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# Recommendations |
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The [Linear-ODE checkpoints](https://huggingface.co/OMatG/MPTS-52-CSP/tree/main/Linear-ODE) |
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currently provide the best results with respect to the match rate. |
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The [VESBD-ODE checkpoints](https://huggingface.co/OMatG/MPTS-52-CSP/tree/main/VESBD-ODE) currently provide the best results with respect to average root-mean square distance between generated and matched reference structures. |
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# Citation |
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Please cite [our paper on OpenReview](https://openreview.net/forum?id=gHGrzxFujU) if using OMatG. |
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# Links |
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[OMatG on GitHub](https://github.com/FERMat-ML/OMatG): See this repository for OMatG 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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