A toolkit featured artificial intelligence ×ばつ ab initio for computational chemistry research.
workflow dft chemistry hpc slurm vasp quantum-chemistry lammps cp2k mdanalysis lasp ase deepmd ai4science dpdata
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Nov 12, 2025 - Python
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dpdata
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Automated scripts for DeePMD result plotting, testing, and outlier analysis in materials science.
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Updated
Mar 2, 2025 - Python
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