materials science

a demonstrator for mapping with rdf-diagrams based on the alloy-development process

CalcTroll is designed for keeping track of atomic-scale materials calculations.

A plugin to interface CASTEP with AiiDA (Automated Interactive Infrastructure and Database for Computational Science).

SC-MD: A Shift/Collapse (SC) Hybrid MPI/OpenMP/GPU/MIC Molecular Dynamics Code for Many-Body Potentials

SC-MD is a fast and highly scalable molecular dynamics (MD) simulator specialized for many-body potential on large-scale computing platforms.