Collection of National Science Foundation (NSF) proposal templates: pitches, general applications, etc.

Particle-mesh based calculations of long-range interactions in PyTorch

Generate NSF Collaborators and Other Affiliations Information from your publications

A hypergrapher's toolbox

A simple hypergraphs package for the Julia programming language

Elegant and Performant Scientific Machine Learning in Julia

A package to represent high-order relationships between objects of any type

Interface and Julia implementation of exchange-correlation functionals

[NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential

Simulation Package for Ab-initio Real-space Calculations

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

Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs

A massively parallel, high-level programming language

rNets: A standalone package to visualize reaction networks

A General Public Dictionary of Common Chemical Names to their Molecular Definition

Packages for Typst.

Enable cheminformatics and quantum chemistry

A tiny package to compute the dynamics of stochastic and molecular simulations

A curated list of online chemical engineering education resources

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

Parallel Computing and Scientific Machine Learning (SciML): Methods and Applications (MIT 18.337J/6.338J)

A Python software package for saddle point optimization and minimization of atomic systems.

Package to handle integrals over Gaussian-type atomic orbitals.

Library that handles atom structures as XYZ files and properties derived from it.

Fermi quantum chemistry program

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Combining Psi4 and Numpy for education and development.