Stars
Contains relevant project files to publicly available tautomer database "Tautobase"
Fitting vdW parameters for transferable force fields to dimers using smee
Fit protein torsions to NMR observables
An automated framework for generating optimized partial charges for molecules from multipole moments.
Repository for the 2024 OpenFE industry benchmark efforts
Utility scripts for handling submissions, analysis of alchemical transformations using Alchemiscale
LLM-powered multiagent persona simulation for imagination enhancement and business insights.
Provides geojson maps and a .net wrapper around the Australian Electoral Commission data
tools for optimizing valence terms in OpenFF force fields
Assessing changes in our training data due to the new ConformerRMSDFilter
Re-fitting Sage 2.2.1 with additional S data
Benchmarks for OpenFF protein force fields
A cryo-electron microscopy image simulation library for building data analysis in JAX
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
STORMM: Structure and TOpology Replica Molecular Mechanics
Internal tool for benchmarking force fields
Torch-based internal coordinate geometry optimization
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Friends don't let friends make certain types of data visualization - What are they and why are they bad.
Generate and visualize the ESP at the surface of a molecule
Graphium: Scaling molecular GNNs to infinity.
A comprehensive toolkit for predicting free energies
High-performance operations for neural network potentials
Differentiably evaluate energies using SMIRNOFF force fields
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
Package for consistent reporting of relative free energy results