liyunj Goto Github PK
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liyunj's Projects
avogadro
castep-sumo-tutorial
castep_vca_scripts
Scripts for interacting with CASTEP input and output files for simulations that model solid solutions using the virtual crystal approximation (VCA).
castepy
Python routines to generate CASTEP input files and process output.
dft_elastic_constants
grok-1
Grok open release
neuralil-public-releases
Public releases of the NeuralIL differentiable neural-network force field
predict_ni-cu-au-pd-pt_ml
pyml_2
2021.12.13-12.17 Python and Machine Learning Course
runscf
Python scripts to run CASTEP on a set of input systems (via slurm) and collect convergence data.
something-small
写的一些小程序会放在这里面
wannier_tools
WannierTools: An open-source software package for novel topological materials. Full documentation:
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