zhubonan
Postdoctoral Research Fellow at University College London, Computational Material Scientist, Topic Editor at Journal of Open Source Software (JOSS)
University College LondonLondon, UK
Pinned Repositories
aiida-vasp
A plugin to AiiDA for running simulations with VASP
easyunfold
Band structure unfolding made easy!
aiida-castep
Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
aiida-fireworks-scheduler
AiiDA plugin for running CalcJobs using Fireworks
airss-m3gnet-test
Using pre-trained M3GNet machine learning potential for random structure searching
airsspy
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
castepxbin
Reading binary files generated by CASTEP in Python
CellBase.jl
Package providing base types for representing/manipulating periodic crystal structures.
disp
Distribute and manage crystal structure prediction workloads
EDDPotential.jl
A Julia package that implements the Ephemeral data derived potentials (EDDP).
zhubonan's Repositories
zhubonan/airsspy
Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
zhubonan/castepxbin
Reading binary files generated by CASTEP in Python
zhubonan/airss-m3gnet-test
Using pre-trained M3GNet machine learning potential for random structure searching
zhubonan/CellBase.jl
Package providing base types for representing/manipulating periodic crystal structures.
zhubonan/disp
Distribute and manage crystal structure prediction workloads
zhubonan/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
zhubonan/EDDPotential.jl
A Julia package that implements the Ephemeral data derived potentials (EDDP).
zhubonan/ACEHAL
zhubonan/aiida-atoms
Plugin for tracking structural transformations
zhubonan/aiida-common-workflows
A repository to collect ideas and first implementations for common workflow interfaces across materials science codes and plugins
zhubonan/aiida-core
The official repository for the AiiDA code
zhubonan/aiida-grouppathx
Organise data in AiiDA with a familiar file-system like way
zhubonan/aiida-vasp
A plugin to AiiDA for running simulations with VASP
zhubonan/airss-demo
Interactive examples of ab initio random structure searching (AIRSS) in browser via Binder.
zhubonan/airss-feedstock
A conda-smithy repository for airss.
zhubonan/castepinput
Light weight parsers and writers for CASTEP input files.
zhubonan/castepinput-feedstock
A conda-smithy repository for castepinput.
zhubonan/CastepReader.jl
Reader for CASTEP output/input files implemented in Julia, with some writing/updating capability as well.
zhubonan/CiderPress2022
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
zhubonan/CiderPressLite
"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW
zhubonan/commonwf-oxides-scripts
Scripts to facilitate the common-workflow project on oxides
zhubonan/DFTK.jl
Density-functional toolkit
zhubonan/dojo-upf-trim
dojo-upf-trim
zhubonan/doped
Collection of Python modules & functions to perform and process solid-state defect calculations
zhubonan/hiphive-provenance
Example of saving provenance of hiphive fit using AiiDA
zhubonan/kinisi
A Python package for estimating diffusion properties from molecular dynamics simulations.
zhubonan/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
zhubonan/mkdocs-rc-docs
Experimental Research Computing documentation generation using mkdocs
zhubonan/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
zhubonan/zhubonan.github.io
My personal website hosted by GitHub pages build using Jekyll