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OneScience-Sugon
/
UMA
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OneScience
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OneScience-Sugon/oc20
English
OneScience
UMA
materials-science
catalysis
molecular-simulation
machine-learning-potential
graph-neural-network
equivariant-neural-network
training
inference
License:
mit
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UMA
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inference
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models
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batch_inference_with_dataloader.py
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calculate_spin_gap.py
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generate_batches_at_runtime.py
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inference_heterogeneous_batches.py
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relax_adsorbate_on_slab.py
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relax_inorganic_crystal.py
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run_molecular_md.py
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