Materials Science Archives

Discover free and open source tools for scientific workflows, computational job management, simulation automation and research computing.

Molecular dynamics and simulation tools model atomic interactions, molecular behaviour and material properties for scientific research.

Explore free and open source chemical engineering software for Linux, including thermodynamics, chemical kinetics and process simulation.

pyiron_atomistics integrates atomistic simulation, job management, data storage and high-throughput computational materials workflows.

quacc automates quantum chemistry and materials science workflows across local systems, HPC resources and cloud infrastructure.

pycalphad is a Python framework for CALPHAD thermodynamic modelling, phase equilibrium calculations and phase diagrams for materials.

Equilipy performs multicomponent, multiphase equilibrium calculations using CALPHAD thermodynamic models and database sources.

Tag: Materials Science