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Data validation using Python type hints

Python 22,262 1,994 Updated Feb 2, 2025

An extremely fast Python package and project manager, written in Rust.

Rust 37,967 1,048 Updated Feb 3, 2025

Bayesian Modeling and Probabilistic Programming in Python

Python 8,852 2,048 Updated Feb 1, 2025

Real-time latin-hypercube sampling-based Monte Carlo ERror Propagation

Python 74 28 Updated Mar 3, 2023

Transparent calculations with uncertainties on the quantities involved (aka "error propagation"); calculation of derivatives.

Python 597 79 Updated Jan 24, 2025

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Python 403 103 Updated Jan 31, 2025

A fragment-based molecular assembly toolkit

Python 27 1 Updated Nov 22, 2024

Open source DocuSign alternative. Create, fill, and sign digital documents ✍️

Ruby 8,430 571 Updated Jan 27, 2025

The official repository for the AiiDA code

Python 457 200 Updated Feb 1, 2025
Python 61 24 Updated Dec 18, 2024
Python 27 3 Updated Jan 14, 2025

mBuild recipe for building droplets on surfaces

Python 5 2 Updated May 11, 2020

Force fields produced by the Open Force Field Initiative

Python 144 24 Updated Jan 7, 2025

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Python 222 26 Updated Nov 18, 2024

Hansen solubility parameters tools for multi-solvent suggestion and materials HSP prediction (prototype version)

Jupyter Notebook 3 Updated Mar 19, 2024

XGBoost and GNN training and models for prediction of Hansen solubility parameters

Jupyter Notebook 2 1 Updated Jul 4, 2024

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…

310 13 Updated Jan 27, 2024

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

Fortran 354 123 Updated Sep 27, 2024

Various resources related to developing plugins for audio production.

794 60 Updated Nov 1, 2022

Visual Interactive Analysis of Molecular Dynamics

C++ 279 28 Updated Dec 13, 2024
Python 26 4 Updated Jan 9, 2024

Examples of how to create colorful, annotated equations in Latex using Tikz.

TeX 3,771 217 Updated Jul 12, 2022
Python 25 5 Updated Aug 30, 2023

Tips and tricks for working with Large Language Models like OpenAI's GPT-4.

8,605 402 Updated Oct 23, 2023

A hierarchical, component based molecule builder

Python 181 82 Updated Jan 28, 2025

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Python 95 31 Updated Jul 5, 2024

A new markup-based typesetting system that is powerful and easy to learn.

Rust 37,176 1,006 Updated Feb 2, 2025

Physical Symbolic Optimization

Python 1,858 258 Updated Dec 6, 2024

Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules

Python 21 2 Updated Aug 6, 2024

A physical property evaluation toolkit from the Open Forcefield Consortium.

Python 56 18 Updated Feb 1, 2025
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