WiFi library for RP2040 Pico-W with the ESP8285 chip

A literature database

VMLMB algorithm for Python, Matlab, GNU Octave, and Yorick

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

Blind and non-blind Richardson-lucy deconvolution using pytorch

How to document your research software

Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics

Simple library for asynchronous processing in Emacs

A sensible base Emacs configuration.

Ternary plots as projections of Matplotlib

rclone python wrapper

Template for Latex and/or Pandoc to quickly write reviews and (author) response letters

GPAW benchmarks for accelerators

Fast, correct Python JSON library supporting dataclasses, datetimes, and numpy

Implementation of Nougat Neural Optical Understanding for Academic Documents

Create node-based workflows.

All Algorithms implemented in Python

A collection of files related to machine learning force fields

A Pymatgen IO module for setting up OpenMM simulations.

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

Presentation-quality WebGL math graphing

Implementation of cheap Monte Carlo optimisation of bonds in molecules

Easy to combine two molecules

gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations

A use-package declaration for simplifying your .emacs

GPT4All: Run Local LLMs on Any Device. Open-source and available for commercial use.

Simulation Package for Ab-initio Real-space Calculations

Jupyter Notebook Kernel for running Ansible Tasks and Playbooks