pymatgen
pymatgen (Python Materials Genomics) is a materials science Python library for structure analysis, thermodynamics, and electronic property calculation. Parse and create crystal structures (CIF, POSCAR, CIF), query the Materials Project database for DFT-computed properties, analyze phase diagrams and pourbaix diagrams, compute X-ray diffraction patterns, and generate DFT input files for VASP, Quantum ESPRESSO, and CP2K. Alternatives: ASE (Atomic Simulation Environment) for MD/geometry; AFLOW for high-throughput; OVITO for visualization.
Installation and usage
pymatgen (Python Materials Genomics) is a materials science Python library for structure analysis, thermodynamics, and electronic property calculation. Parse and create crystal structures (CIF, POSCAR, CIF), query the Materials Project database for DFT-computed properties, analyze phase diagrams and pourbaix diagrams, compute X-ray diffraction patterns, and generate DFT input files for VASP, Quantum ESPRESSO, and CP2K. Alternatives: ASE (Atomic Simulation Environment) for MD/geometry; AFLOW for high-throughput; OVITO for visualization.
После установки вы можете использовать этот skill, выполнив следующую команду в терминале:
skills use pymatgen