Python Materials Genomics (pymatgen) is a robust, open-source Python library for materials analysis, providing data structures and analysis tools for materials science.
Pymatgen
- Python
- Química, Análise de Dados, Materiais, Nanotecnologias, Simulação
- Ligas metálicas, Química, Dinâmica dos Fluidos Computacional (CFD), Estrutura Cristalina, Design para Manufatura Aditiva (DfAM), Impacto ambiental, Materiais
Características:
- Representations of materials (Structure,Molecule,Lattice,Site),input/output for common DFT codes (VASP,ABINIT,Quantum Espresso),phase diagram generation,electronic structure analysis (band structures,density of states),materials properties calculation (elasticity,thermoelectricity),interfaces to materials databases (Materials Project),crystal structure manipulation and symmetry analysis
Preços:
- Livre
- Core library for materials informatics and computational materials science, extensive functionality for materials analysis, strong integration with Materials Project, well-documented, large and active community.
- Can have a steep learning curve due to its breadth and depth, some modules require understanding of specific materials science concepts or DFT calculations, can be a large dependency.
Ideal para:
- Materials scientists, chemists, and physicists performing computational materials science research, analyzing DFT outputs, and developing materials informatics workflows.