Datasets:
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README.md
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## Dataset Description
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- **Homepage:** [matpes.ai](http://matpes.ai)
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- **Paper:** [
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- **Leaderboard:** [MatCalc-Benchmark](http://matpes.ai/benchmarks)
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- **Point of Contact:** [Materials Virtual Lab]
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1. **Accuracy.** MatPES is computed using static DFT calculations with stringent converegence criteria.
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Please refer to the `MatPESStaticSet` in [pymatgen] for details.
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2. **Comprehensiveness.** MatPES structures are sampled using a 2-stage version of DImensionality-Reduced
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Encoded Clusters with sTratified
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3. **Quality.** MatPES includes computed data from the PBE functional, as well as the high fidelity r2SCAN meta-GGA
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functional with improved description across diverse bonding and chemistries.
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## Dataset Description
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- **Homepage:** [matpes.ai](http://matpes.ai)
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- **Paper:** [A Foundational Potential Energy Surface Dataset for Materials](https://doi.org/10.48550/arXiv.2503.04070)
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- **Leaderboard:** [MatCalc-Benchmark](http://matpes.ai/benchmarks)
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- **Point of Contact:** [Materials Virtual Lab]
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1. **Accuracy.** MatPES is computed using static DFT calculations with stringent converegence criteria.
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Please refer to the `MatPESStaticSet` in [pymatgen] for details.
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2. **Comprehensiveness.** MatPES structures are sampled using a 2-stage version of DImensionality-Reduced
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Encoded Clusters with sTratified [DIRECT](https//doi.org/10.1038/s41524-024-01227-4) sampling from a greatly expanded configuration of MD structures.
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3. **Quality.** MatPES includes computed data from the PBE functional, as well as the high fidelity r2SCAN meta-GGA
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functional with improved description across diverse bonding and chemistries.
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