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

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

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

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

Python Materials Discovery Framework

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

PyTorch implementations of Generative Adversarial Networks.

Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling sa…

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

Heavyweight plotting tools for ab initio calculations

MAISE Module for Ab Initio Structure Evolution (MAISE)

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

A curated list of Python packages related to chemistry

A Python Automated Machine Learning tool that optimizes machine learning pipelines using genetic programming.

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

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 M…

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

The deep potential generator

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

mac OS, Arch Linux, and Debian/Ubuntu

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

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

SchNetPack - Deep Neural Networks for Atomistic Systems

My custom Neovim configurations

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

Analyse electron density & potential grids using Python

a template for research group sites