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/dojo-upf-trim

dojo-upf-trim

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.

castep

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