Bonan Zhu (@zhubonan)
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zhubonan

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Top repositories

1

airsspy

Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
Python
15
star
2

castepxbin

Reading binary files generated by CASTEP in Python
Python
10
star
3

airss-m3gnet-test

Using pre-trained M3GNet machine learning potential for random structure searching
Jupyter Notebook
7
star
4

aiida-castep

Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
Python
7
star
5

aiida-fireworks-scheduler

AiiDA plugin for running CalcJobs using Fireworks
Python
5
star
6

CellBase.jl

Package providing base types for representing/manipulating periodic crystal structures.
Julia
5
star
7

disp

Distribute and manage crystal structure prediction workloads
Python
4
star
8

res2desc

Computing descriptors for AIRSS style SHELX files.
Python
3
star
9

vesta-colour-scheme

Manipulating colours use in VESTA
Python
3
star
10

castep-linear-response-u

Example for calculating U value in DFT+U using CASTEP with the ab inito linear response method
Jupyter Notebook
2
star
11

aiida-archer2-scheduler

AiiDA plugin for ARCHER2 https://www.archer2.ac.uk/
Python
2
star
12

tm4

Transition matrix optical simulations using Berreman and Yeh's methodology
Python
1
star
13

EDDPotentials.jl

A Julia package that implements the Ephemeral data derived potentials (EDDP).
Julia
1
star