Wigner transport equation plugin for phono3py

An equivariant GNN model developed to accelerate high throughput simulations for large scale simulations of Chromium Triodide (CrI3).

calculate projection to phonon modes

Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 160,000+ scientists worldwide. 140 ready-to-use skills plus 100+ scientific databases covering biology, chem…

Crystal structure inpainting

Bayesian Optimization and Design of Experiments

Interactive UMAP-based explorer for a spin-polarised hybrid-DFT database of 2,500+ Cs2BB′X6 halide double perovskites, enabling visual navigation of electronic structure, chemical composition, and …

AMDEN (Amorphous Material DEnoising Network) implementation code, proposed in Advanced Materials paper "Inverse Design of Amorphous Materials with Targeted Properties".

Minimal, correct Nudged Elastic Band (NEB) implementation for ASE — works with EMT, Egret-1t, MACE-MP-0, or any ASE-compatible calculator.

Supercell Optimization for Heisenberg Exchange Calculations

building neural networks from scratch, and implementing a resuable system just for learning rather than scalling and production yet.

An intelligent textbook about Graph Neural Networks (GNNs).

[KDD 2026] Official code for "DMFlow: Disordered Materials Generation by Flow Matching".

Your own personal AI assistant. Any OS. Any Platform. The lobster way. 🦞

The agent that grows with you

Agent skills to run computational-chemistry tasks, used in OpenClaw

A machine-learning interatomic potential designed for 2D covalent organic frameworks (COFs)

Neural network potentials for energy, forces and Born effective charge

Claude Code skills, subagents, and slash commands for scientific research (paper writing, figures, document automation, Korean research paperwork)

Reciprocal space-aware long-range modeling for crystalline property prediction (TMLR 2026)

aider is AI pair programming in your terminal

Claude Code is an agentic coding tool that lives in your terminal, understands your codebase, and helps you code faster by executing routine tasks, explaining complex code, and handling git workflo…

Lightweight Python toolkit for molecular structure analysis, visualisation, descriptors, graph export, and coarse-graining.

A cross-platform desktop All-in-One assistant for Claude Code, Codex, OpenCode, OpenClaw, Gemini CLI & Hermes Agent. Only official website: ccswitch.io

A Python library for simulating pure FTIR transmission and ATR spectra from molecular dynamics trajectories using Machine Learning Interatomic Potentials (MLIPs) via ASE.