computational-thermodynamics

This is a collection of examples in computational thermodynamics.

python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.

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

Solutions of problems of "Computational Heat Transfer" course from Energy Engineering in @polito

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

A materials science and engineering student's relevant course notes on specific materials topics and its computational applications

Self-directed pycalphad exercises focused on phase equilibrium, phase stability, and introductory CALPHAD concepts.

Computational thermodynamics library for the JVM. CALPHAD-based phase equilibrium calculations for materials science and engineering. MIT License.

Computational thermodynamics engine for rare-earth solution systems — Gibbs minimization, phase diagrams, GPR, ensemble ML

A modular Python engine for multicomponent thermodynamic modeling (Peng-Robinson EOS & NRTL) and dynamic batch distillation simulation. Features Rachford-Rice VLE flash solvers, bubble-point tracking, enthalpy balances, and industrial validation against Aspen HYSYS with <0.5% relative error.

Personal reading notes on PhaseForge and MaterialsFramework, connecting their research direction with my current atomistic background and PhD learning goals.