Stars
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
Cryo electron microscopy image simulation and analysis built on JAX.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
An open library for the analysis of molecular dynamics trajectories
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
Geometry optimization code that includes the TRIC coordinate system
Experiments with expanded ensembles to explore chemical space
Python package to interact with high-dimensional representations of the chemical elements
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium