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e3nn-jax

jax library for E3 Equivariant Neural Networks

easyunfold

Band structure unfolding made easy!

eat_pytorch_in_20_days

Pytorch🍊🍉 is delicious, just eat it! 😋😋

eat_tensorflow2_in_30_days

Tensorflow2.0 🍎🍊 is delicious, just eat it! 😋😋

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

elastic

A module for ASE for elastic constants calculation.

electra

Electron Transport (ELECTRA), open source code from the "GENESIS" project

evotorch

Advanced evolutionary computation library built directly on top of PyTorch, created at NNAISENSE.

expyre

Execute Python Remotely

ffs

Forward Flux Sampling

fitsnap

Software for generating SNAP machine-learning interatomic potentials

flare

An open-source Python package for creating fast and accurate interatomic potentials.

flare_pp

A many-body extension of the FLARE code.

fold2bloch-vasp

Unfolding the band structure of a supercell obtained with VASP

fourphonon

Our paper has been accepted at Comput Phys Commun and is available online: https://doi.org/10.1016/j.cpc.2021.108179. We highly recommend you put your related questions in 'Discussions' section.

fourthorder

In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). Please post your questions in the 'Discussion' section of FourPhonon repository.

freud

Powerful, efficient particle trajectory analysis in scientific Python.

freud-examples

Examples for the freud library.

frontier_gpu_programming_models_examples

fun_modern_fortran_basics

gap

generativeaiexamples

Generative AI reference workflows optimized for accelerated infrastructure and microservice architecture.

genesis

Source, test set, and document for Molecular Dynamics software, GENESIS.

genetictemperingmc

A flexible genetic algorithm used to temper Monte Carlo results

git-novice

Version Control with Git

good-enough-practices-in-scientific-computing

Minimalist alternatives to "best practices" paper

gpu-jupyter

Leverage the flexibility of Jupyterlab through the power of your NVIDIA GPU to run your code from Tensorflow and Pytorch in collaborative notebooks on the GPU.

gpubootcamp

This repository consists for gpu bootcamp material for HPC and AI

gpumd

Graphics Processing Units Molecular Dynamics

gpumd-wizard

Material structure processing software based on ASE (Atomic Simulation Environment)