calphad

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

Open Calphad, thermodynamic calculation code

Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

Computational library for chemical thermodynamics and phase equilibrium calculation. Multiphysics and standalone estimations of chemical state and constitutive and transport properties.

A python package to simulate precipitation and diffusion behavior using Calphad

Open-source python package for multicomponent multiphase equilibrium CALPHAD calculations

A Scheil-Gulliver simulation tool using pycalphad.

Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science

Datasets to be used by ESPEI. CC-BY-4.0

Additive Manufacturing Mapping of Compositional Spaces with Thermodynamic, Analytical, and Artificial Intelligence Models

Calmly developed CALPHAD package

Reference-audited AI coding-agent skill library for computational chemistry, materials modeling, atomistic simulation, scientific ML, and related workflows.

OpenCalphad-Python is a Python-based library that allows users to generate their own applications using the OpenCalphad API

Real-time phase diagram renderer

AI-Native Autonomous Materials Discovery Platform

This repository contains codes developed as a part of computational materials thermodynamics (MM6010)

A playground repository for testing pycalphad and learning how to use it

DFT → ML surrogate → FEM nanoindentation pipeline for studying Elastic constants of Binary Alloys (Fe-Cr). This pipeline also analyses the system thermodynamically with pycalphad. Current extension aims to put calphad in the existing circular workflow.

Local research workstation for laser powder-bed fusion and metallurgy: transient thermal solvers, CALPHAD, Pourbaix, kinetics and a traceable evidence registry. Every number carries its source and evidence level.