There are no reviews yet. Be the first to send feedback to the community and the maintainers!
airsspy
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)castepxbin
Reading binary files generated by CASTEP in Pythonairss-m3gnet-test
Using pre-trained M3GNet machine learning potential for random structure searchingaiida-castep
Interface with AiiDA to automate CASTEP calculations and preserve their provenance.aiida-fireworks-scheduler
AiiDA plugin for running CalcJobs using FireworksCellBase.jl
Package providing base types for representing/manipulating periodic crystal structures.disp
Distribute and manage crystal structure prediction workloadsres2desc
Computing descriptors for AIRSS style SHELX files.vesta-colour-scheme
Manipulating colours use in VESTAcastep-linear-response-u
Example for calculating U value in DFT+U using CASTEP with the ab inito linear response methodtm4
Transition matrix optical simulations using Berreman and Yeh's methodologyEDDPotentials.jl
A Julia package that implements the Ephemeral data derived potentials (EDDP).Love Open Source and this site? Check out how you can help us