dft2ml_formatter_full

DFT2ML Formatter

A parser toolkit to convert DFT (VASP, CP2K, Gaussian, ORCA) outputs into ML-ready formats (JSON, CSV).

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Features

• ✅ Parses VASP OUTCAR, DOSCAR
• ✅ Extracts energies, atom counts, bandgaps
• ✅ Easily exportable formats for ML pipelines

Visit usage.md for command-line examples.

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