Organise structures, properties and calculations.
Select tools according to structure formats, property data and the computational method. Confirm what can be calculated locally and what requires an external service.
Computes finite-temperature CALPHAD equilibria, phase fractions, and phase compositions from thermodynamic TDB databases using pycalphad. Use for alloy phase stability, equilibrium temperature sweeps, tie lines, lever-rule checks, or reproducible phase-fraction calculations with explicit components and mole-fraction conditions.
Materials ScienceAnalyzes, validates, converts, and transforms materials structures and computed materials data with pymatgen. Use for local phase diagrams, symmetry sensitivity, electronic-structure I/O, and bounded Materials Project queries.
Materials ScienceTry a tool name or a broader term such as “data”.
ScienceSkills