MCMC-based algorithm for sampling surface reconstructions

GPU Monte Carlo Simulation Code with a taste of RASPA

Draw molecule with svg.

ClaudeCode Workflow Studio

Universal memory layer for AI Agents

Next-Gen Big Data File Format

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

Why is this running?

AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, VASP, and CP2K, with LLM agents for code selection and ASE-b…

a prettier way to inspect network connections

protein folding app running on modal

Claude subagents collection with 100+ specialized AI agents for full-stack development, DevOps, data science, and business operations.

A modern alternative to ls

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

SUPERChem: A Multimodal Reasoning Benchmark in Chemistry

Development version of plumed 2

A reaction network based framework for property prediction in solids

Client did not pay? Add opacity to the body tag and decrease it every day until their site completely fades away

Global Optimizer for Clusters, Interfaces, and Adsorbates

⚡ TabPFN: Foundation Model for Tabular Data ⚡

A high-performance, zero-overhead, extensible Python compiler with built-in NumPy support

Materials science with Python at the atomic-scale

TUI for the Slurm Workload Manager

Tensor Atomic Cluster Expansion

Open source Java-based chemistry library

Official repository of PXDesign

A Julia package for Natural Orbital Functional Calculations