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Bonan Zhu's Projects

castepreader.jl icon castepreader.jl

Reader for CASTEP output/input files implemented in Julia, with some writing/updating capability as well.

castepxbin icon castepxbin

Reading binary files generated by CASTEP in Python

cellbase.jl icon cellbase.jl

Package providing base types for representing/manipulating periodic crystal structures.

cgcnn icon cgcnn

Crystal graph convolutional neural networks for predicting material properties.

ciderpress2022 icon ciderpress2022

Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations

ciderpresslite icon ciderpresslite

"alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW

conda icon conda

OS-agnostic, system-level binary package manager and ecosystem

disk-objectstore icon disk-objectstore

An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server

disp icon disp

Distribute and manage crystal structure prediction workloads

doped icon doped

Collection of Python modules & functions to perform and process solid-state defect calculations

eddpotentials.jl icon eddpotentials.jl

A Julia package that implements the Ephemeral data derived potentials (EDDP).

fftw.jl icon fftw.jl

Julia bindings to the FFTW library for fast Fourier transforms

hgignore-to-gitignore icon hgignore-to-gitignore

A perl script to convert .hgignore files to .gitignore format - well, it has a go.. it's not perfect!

kgrid icon kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

kinisi icon kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.

mace icon mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

mkdocs-rc-docs icon mkdocs-rc-docs

Experimental Research Computing documentation generation using mkdocs

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