Ghostty-based macOS terminal with vertical tabs and notifications for AI coding agents

Generative foundation model for transition state prediction in materials.

Machine-learning force-field (MLFF)–native molecular modeling platform

First-principles statistical mechanical software for the study of multi-component crystalline solids

From Automated Idea Factory to Realization

Graph deep learning library for materials

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

Rutgers Chemical Data Science Course

A template for Python packages. Developed by the @quantum-accelerators

Python script to plot periodic trends as a heat map over the periodic table of elements

Tool to trace the minimum free energy pathway in a multidimensional free energy landscape computed using metadynamics.

ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.

符合nature论文学术表达和科研绘图的Skill

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

Nuitka is a Python compiler written in Python. It's fully compatible with Python 2.6, 2.7, 3.4-3.13. You feed it your Python app, it does a lot of clever things, and spits out an executable or exte…

Zotero MCP: Connects your Zotero research library with Claude and other AI assistants via the Model Context Protocol to discuss papers, get summaries, analyze citations, and more.

A Terminal Molecular Viewer Based on Unicode

Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States

This add-on to pymatgen provides tools for analyzing diffusion in materials.

Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials

Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.

💥 Blazing fast terminal file manager written in Rust, based on async I/O.

🪨 why use many token when few token do trick — Claude Code skill that cuts 65% of tokens by talking like caveman

Open-Source Frontier Voice AI

Efficient And Fully Differentiable Extended Tight-Binding

This is an unofficial LaTeX Beamer presentation template for Stanford University.

AI agents running research on single-GPU nanochat training automatically

Publication-quality molecular graphics.

Public development project of the LAMMPS MD software package

This is a practical course designed for chemical engineers that want to learn the basics of AI. The course is very practical and will cover various topics, such as basic Python syntax, data visuali…