quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Fast HyperLogLog for Python.

pyiron - an integrated development environment (IDE) for computational materials science.

Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)

AiiDA plugin for Gaussian quantum chemistry software

Julia package to compute trap-assisted electron and hole capture in semiconductors

Unofficial Parallel WaveGAN (+ MelGAN & Multi-band MelGAN & HiFi-GAN & StyleMelGAN) with Pytorch

Noise reduction in python using spectral gating (speech, bioacoustics, audio, time-domain signals)

Multilingual Automatic Speech Recognition with word-level timestamps and confidence

Robust Speech Recognition via Large-Scale Weak Supervision

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…

Deep learning at the speed of light.

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Crystal Graph Neural Networks

High accuracy RAG for answering questions from scientific documents with citations

User-friendly Scheduler for sub-node tasks for HPC systems

Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.

➷ A robust Javascript library for capturing keyboard input. It has no dependencies.

Open-Source API Development Ecosystem • https://hoppscotch.io • Offline, On-Prem & Cloud • Web, Desktop & CLI • Open-Source Alternative to Postman, Insomnia

Graph Transformer Architecture. Source code for "A Generalization of Transformer Networks to Graphs", DLG-AAAI'21.

Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)

Distributed representations of atoms, inspired by the Skip-gram model

UF3: a python library for generating ultra-fast interatomic potentials

Graphics Processing Units Molecular Dynamics

Crystal graph convolutional neural networks for predicting material properties.

A beautiful, simple, clean, and responsive Jekyll theme for academics

Python interface to TD Ameritrade (https://developer.tdameritrade.com)