Compute neighbor lists for atomistic systems

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

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

The home of mlipx recipes and result data that can be updated by community members with new models and testing protocols. This repo can then be used with remote zndraw portal for quick visualizatio…

Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside …

cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…

Molecular Relaxation with Reverse Diffusion

Self-describing sparse tensor data format for atomistic machine learning and beyond

A pre-commit hook for Ruff.

JAX-SPH: A Differentiable Smoothed Particle Hydrodynamics Framework

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

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

Utilized attention incorporated UNet model for conditional image generation using Flow Matching with Conditional Optimal Transport Objective

Rudimentary hyperparameter optimization utility for apax based on Optuna

EquiTriton is a project that seeks to implement high-performance kernels for commonly used building blocks in equivariant neural networks, enabling compute efficient training and inference.

SO3krates and Universal Pairwise Force Field for Molecular Simulation

Python script that allows sending energies and gradients to Sander (Amber) to perform QM/MM simulations.

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

Record your models.

Python-based research interface for blackbox and hyperparameter optimization, based on the internal Google Vizier Service.

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

An open source project for coffee enthusiasts.

PDF to Markdown with vision models

Mindless molecule generator in a Python package.

ORB forcefield models from Orbital Materials

Python Suite for Advanced General Ensemble Simulations

Interpolation and function approximation with JAX

A lightweight CLI tool for versioning data alongside source code and building data pipelines.