computational-materials-engineering

Curated list of known efforts in materials informatics, i.e. in modern materials science

A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (available via http://cohp.de/)

A "sky-scanner" Optimade browser-only GUI

A Computational Approach to Sustainable Nitrogen Fixation.

Nine materials science problems solved in MATLAB and documented from first principles — heat conduction, crystallography, lattice-sum energy, dislocation kinetics, and mechanical/geochemical data analysis. Each README states the physical question, model assumptions, and a validation check against an independent limit or reference value.