published Published 23 days ago
cifkit: A Python package for coordination geometry and atomic site analysis
Python Jupyter Notebook
published Published 24 days ago
nimCSO: A Nim package for Compositional Space Optimization
Nim Python
published Published about 2 months ago
AutoBZ.jl: Automatic, adaptive Brillouin zone integration using Wannier interpolation
Julia
published Published 6 months ago
PAPRECA: A parallel hybrid off-lattice kinetic Monte Carlo/molecular dynamics simulator
C++ C
published Published 7 months ago
pylattica: a package for prototyping lattice models in chemistry and materials science
Python
published Published 7 months ago
ThermoParser: Streamlined Analysis of Thermoelectric Properties
Python
published Published 8 months ago
doped: Python toolkit for robust and repeatable charged defect supercell calculations
Python Ruby Jupyter Notebook
published Published 10 months ago
PyTASER: Simulating transient absorption spectroscopy (TAS) for crystals from first principles
Python
published Published 11 months ago