Projects in Awesome Lists by zhubonan
A curated list of projects in awesome lists by zhubonan .
https://github.com/zhubonan/airsspy
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
airss materials-science structure-prediction
Last synced: 13 Apr 2025
https://github.com/zhubonan/airss-m3gnet-test
Using pre-trained M3GNet machine learning potential for random structure searching
Last synced: 28 Apr 2025
https://github.com/zhubonan/castepxbin
Reading binary files generated by CASTEP in Python
Last synced: 13 Apr 2025
https://github.com/zhubonan/aiida-castep
Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
aiida castep materials-science
Last synced: 13 Apr 2025
https://github.com/zhubonan/cellbase.jl
Package providing base types for representing/manipulating periodic crystal structures.
computational-materials-science crystallography
Last synced: 28 Apr 2025
https://github.com/zhubonan/aiida-fireworks-scheduler
AiiDA plugin for running CalcJobs using Fireworks
Last synced: 13 Apr 2025
https://github.com/zhubonan/disp
Distribute and manage crystal structure prediction workloads
Last synced: 28 Apr 2025
https://github.com/zhubonan/res2desc
Computing descriptors for AIRSS style SHELX files.
airss materials-science structure-prediction
Last synced: 30 Mar 2025
https://github.com/zhubonan/vesta-colour-scheme
Manipulating colours use in VESTA
Last synced: 30 Mar 2025
https://github.com/zhubonan/castep-linear-response-u
Example for calculating U value in DFT+U using CASTEP with the ab inito linear response method
Last synced: 28 Apr 2025
https://github.com/zhubonan/aiida-archer2-scheduler
AiiDA plugin for ARCHER2 https://www.archer2.ac.uk/
Last synced: 30 Mar 2025
https://github.com/zhubonan/eddpotentials.jl
A Julia package that implements the Ephemeral data derived potentials (EDDP).
Last synced: 30 Mar 2025
https://github.com/zhubonan/tm4
Transition matrix optical simulations using Berreman and Yeh's methodology
Last synced: 30 Mar 2025
https://github.com/zhubonan/airss-demo
Interactive examples of ab initio random structure searching (AIRSS) in browser via Binder.
Last synced: 30 Mar 2025
https://github.com/zhubonan/castepinput
Light weight parsers and writers for CASTEP input files.
Last synced: 30 Mar 2025
https://github.com/zhubonan/aiida-atoms
Plugin for tracking structural transformations
Last synced: 30 Mar 2025
https://github.com/zhubonan/castepreader.jl
Reader for CASTEP output/input files implemented in Julia, with some writing/updating capability as well.
Last synced: 30 Mar 2025
https://github.com/zhubonan/aiida-grouppathx
Organise data in AiiDA with a familiar file-system like way
Last synced: 30 Mar 2025
https://github.com/zhubonan/aiida-nbexamples
Interactive notebook based examples about using AiiDA
Last synced: 30 Mar 2025