Computational Chemistry 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.

Explore the best free and open source cheminformatics tools for analysing chemical structures, compounds, reactions and molecular data.

Discover the best free and open source molecular editors for molecular modelling, visualization, chemistry and structural biology.

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

Tag: Computational Chemistry