Stars
CLI tool for managing AI assistant skills and slash commands across multiple LLM platforms
A universal ML model to predict molecular dynamics trajectories with long time steps
A simple implementation of replica exchange MD simulations for OpenMM.
Learning Hamiltonian Flow Maps via Mean Flow Consistency for Large-Timestep Molecular Dynamics
[ICML 2024] Official implementation for "Beyond ELBOs: A Large-Scale Evaluation of Variational Methods for Sampling".
Code for “Enhancing Diffusion-Based Sampling with Molecular Collective Variables"
Toward High-Accuracy Open-Source Biomolecular Structure Prediction.
Descriptors (isometry invariants) of crystals based on geometry.
Evaluate and transform D matrices, 3-j symbols, and (scalar or spin-weighted) spherical harmonics
Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]
Efficient 3D molecular generation with flow-matching and Semla
A Foundation Model for Crystal Structure Generation and Prediction
code for "Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching"
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
Extremely fast Query Engine for DataFrames, written in Rust
A code to generate atomic structure with symmetry
Single source of truth with requirements for pip and conda
PyTorch3D is FAIR's library of reusable components for deep learning with 3D data
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
A Python software package for saddle point optimization and minimization of atomic systems.
A python module for manipulating cartesian and internal coordinates.
Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.
Type annotations and runtime checking for shape and dtype of JAX/NumPy/PyTorch/etc. arrays. https://docs.kidger.site/jaxtyping/