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outline tasks and models
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README.md
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#### Molecular dynamics calculations
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#### Single-point density functional theory calculations
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### Add new training datasets
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[Hugging Face Auto-Train](https://huggingface.co/docs/hub/webhooks-guide-auto-retrain)
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#### Molecular dynamics calculations
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- [ ] [MD17](http://www.sgdml.org/#datasets)
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- [ ] [MD22](http://www.sgdml.org/#datasets)
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#### Single-point density functional theory calculations
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- [ ] MPTrj
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- [ ] QM9
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- [ ] [Alexandria](https://alexandria.icams.rub.de/)
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### Add new training datasets
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[Hugging Face Auto-Train](https://huggingface.co/docs/hub/webhooks-guide-auto-retrain)
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