Stars
An extremely fast Python package and project manager, written in Rust.
Bayesian Modeling and Probabilistic Programming in Python
Real-time latin-hypercube sampling-based Monte Carlo ERror Propagation
Transparent calculations with uncertainties on the quantities involved (aka "error propagation"); calculation of derivatives.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A fragment-based molecular assembly toolkit
Open source DocuSign alternative. Create, fill, and sign digital documents ✍️
The official repository for the AiiDA code
mBuild recipe for building droplets on surfaces
Force fields produced by the Open Force Field Initiative
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Hansen solubility parameters tools for multi-solvent suggestion and materials HSP prediction (prototype version)
XGBoost and GNN training and models for prediction of Hansen solubility parameters
Nukit Open Air Purifiers are Open Hardware devices for improving indoor air quality. They are designed to be used with North American standard HVAC filters and PC fans. They are often an improvemen…
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
Various resources related to developing plugins for audio production.
Examples of how to create colorful, annotated equations in Latex using Tikz.
Tips and tricks for working with Large Language Models like OpenAI's GPT-4.
A hierarchical, component based molecule builder
Quantum Mechanical Bespoke Force Field Derivation Toolkit
A new markup-based typesetting system that is powerful and easy to learn.
Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
A physical property evaluation toolkit from the Open Forcefield Consortium.