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affck

asap

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

awesome-python-chemistry

A curated list of Python packages related to chemistry

chemml

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dotfiles

mac OS, Arch Linux, and Debian/Ubuntu

dpdata

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

dpgen

The deep potential generator

g-schnet

G-SchNet - a generative model for 3d molecular structures

gatgnn

Pytorch Repository for GLOBAL ATTENTION BASED GRAPH CONVOLUTIONAL NEURAL NETWORKS FOR IMPROVED MATERIALS PROPERTY PREDICTION

imatgen

image-based generative model for inverse design of solid state materials

jwz360.github.io

macrodensity

Analyse electron density & potential grids using Python

maise

MAISE Module for Ab Initio Structure Evolution (MAISE)

ml-visuals

Visuals contains figures and templates which you can reuse and customize to improve your scientific writing.

mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

mpmorph

MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.

nerd-fonts

Iconic font aggregator, collection, & patcher. 3,600+ icons, 50+ patched fonts: Hack, Source Code Pro, more. Glyph collections: Font Awesome, Material Design Icons, Octicons, & more

nvim-config

My custom Neovim configurations

pychemia

Python Materials Discovery Framework

pyscal

Python library written in C++ for calculation of local atomic structural environment

pytorch-gan

PyTorch implementations of Generative Adversarial Networks.

qe-gpu

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

readuspexcode

research-group-web

a template for research group sites

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

scikit-opt

Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling salesman) 遗传、粒子群、模拟退火、蚁群算法等

starter-academic

🎓 Easily create a beautiful academic résumé or educational website using Hugo, GitHub, and Netlify

sumo

Heavyweight plotting tools for ab initio calculations