pymatgen-materials
Materials science computation with pymatgen. Use when: (1) crystal structure creation and manipulation, (2) phase diagram construction, (3) electronic structure analysis, (4) symmetry and space group operations, (5) VASP input/output parsing. NOT for: molecular chemistry (use rdkit-chemistry), protein structure (use biopython-bio), or general numerical computation (use scipy-analysis).
Installation and usage
Materials science computation with pymatgen. Use when: (1) crystal structure creation and manipulation, (2) phase diagram construction, (3) electronic structure analysis, (4) symmetry and space group operations, (5) VASP input/output parsing. NOT for: molecular chemistry (use rdkit-chemistry), protein structure (use biopython-bio), or general numerical computation (use scipy-analysis).
์ค์น ํ ํฐ๋ฏธ๋์์ ๋ค์ ๋ช ๋ น์ ์คํํ์ฌ ์ด ์คํฌ์ ์ฌ์ฉํ ์ ์์ต๋๋ค:
skills use pymatgen-materials