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szailab/materialdft-demo
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168
Language ·
C++
License ·
MIT
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Explain how MaterialDFT reproduces VASP's static PBE non-spin calculation path in C++.
Walk me through building MaterialDFT's C++ core with Libxc and running a sample case.
Show me how MaterialDFT's INCAR parameter mapping compares to VASP's original settings.
Help me interpret MaterialDFT's benchmark report comparing its OSZICAR output to VASP.
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