Constrained DFT workflow for aiida

Flax is a neural network library for JAX that is designed for flexibility.

MagresView, a JavaScript, JMol-based viewer for computed NMR data in the Magres file format.

An AiiDA workflow that implements a fully automated active learning scheme to train a neural network interatomic potential

Tool for rendering note PDFs from Onyx Note backup file.

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

⬆️ ☠️ 🔥 Automatic Linux privesc via exploitation of low-hanging fruit e.g. gtfobins, pwnkit, dirty pipe, +w docker.sock

Keeping track of companies that "care about your data 🥺"

Meta package for the Regolith Desktop Environment

Copy of SF hosted libwbus (not ours - for safekeeping!)

Small library for mocking pymongo collection objects for testing purposes

e3nn tutorial for Materials Research Society Fall Meeting 2021

A port of https://www.github.com/n64decomp/sm64 for modern devices.

FastAPI/Python Service Template

functorch is JAX-like composable function transforms for PyTorch.

MODNet: a framework for machine learning materials properties

Library for representing and working with ontologies in Python

A Modern Python Pretty Printer

A python implementation of mongodb queries

Crystal structure toolkit

High throughput (crystal) structure processing code

Structure Prediction Library

Pipeline library for doing high throughput computation on a single data type

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an a…