DFT-3c implementation for PySCF & GPU4PySCF, conveniently wrapped as ASE calculator
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Updated
Jun 17, 2026 - Python
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ase-calculator
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A minimal package for providing pretrained machine learning force fields (e.g. multi-fidelity M3GNet) for material simulations.
molecular-dynamics force-field pbe periodic-boundary-conditions multi-fidelity torchscript machine-learning-potential ase-calculator trainable-data-embedding matpes r2scan m3gnet
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Jun 2, 2025 - Python
Practical DFT for Catalysis with VASP
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Jan 20, 2026 - Jupyter Notebook
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