shdchen's repositories
nccl-inter-GPU-communication
Optimized primitives for collective multi-GPU communication
vasp_manager
Automatically run VASP relaxation, static, bulk moduli, and elastic calculations
abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
abTEM
ab initio Transmission Electron Microscopy
NEP_GeSn_Alloys_SRO_v1
Neuroevolution machine learning potentials (NEP MLPs) for accurately and efficiently sampling short-range order (SRO) of GeSn alloys using large-scale atomistic simulations
amset
Electronic transport properties from first-principles calculations
atomate2
atomate2 is a library of computational materials science workflows
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
DataScience_Interactive_Python
Python interactive dashboards for learning data science
dftfe
DFT-FE: Real-space DFT calculations using Finite Elements
easyunfold
Band structure unfolding made easy!
grok-1
Grok open release
HamGNN
An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
iam-notebooks
Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling
kliff
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
matbench-discovery
An evaluation framework for machine learning models simulating high-throughput materials discovery.
matcalc
A python library for calculating materials properties from the PES
matscipy
Materials science with Python at the atomic-scale
piqm2023-tutorial
Tutorials for the PIQM-2023 Advanced School
py4DSTEM_tutorials
Sample code for py4DSTEM
pykan
Kolmogorov Arnold Networks
pymatviz
A toolkit for visualizations in materials informatics.
PyNEP
A python interface of NEP
PySAGES
Python Suite for Advanced General Ensemble Simulations
PythonDataScienceHandbook
Python Data Science Handbook: full text in Jupyter Notebooks
ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
tdep
The Temperature Dependent Effective Potentials (TDEP) code
WarrenCowleyParameters
OVITO Python modifier to compute the Warren-Cowley parameters.