common in-memory tensor structure

Python module for quantum chemistry

Program the world's first open-source quantum computer

A planetarium for your terminal! Explore stars, planets, constellations, and more, all rendered right in the command line—no telescope required. ✨🪐

Python package for visualizing molecular orbital diagrams

Package for reading, analysis and visualization of metadynamics HILLS

Jobstats is a job monitoring platform for CPU and GPU clusters

A Python library for building atomic neural networks

Standalone charge assignment from Espaloma framework.

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Train, fine-tune, and manipulate machine learning models for atomistic systems

General Relativistic Atomic Structure Package

i-PI: a universal force engine

Jupyter notebook for an introduction to atomic-scale machine learning class

Introductory lectures in atomistic machine learning

Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling

Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaron observables.

📦 Repomix is a powerful tool that packs your entire repository into a single, AI-friendly file. Perfect for when you need to feed your codebase to Large Language Models (LLMs) or other AI tools lik…

Introductory course in Computational Physics, including linear algebra, eigenvalue problems, differential equations, Monte Carlo methods and more.

Terminal file manager

Defect structure-searching employing chemically-guided bond distortions

⚛️ A module for solving and visualizing the Schrödinger equation.

Open Orbital Optimizer

MACE foundation models (MP, OMAT, mh-1)

Torch-native, batchable, atomistic simulations.

上海交通大学学位论文 Typst 模板 (SJTU Thesis Typst Template)

Basis set optimization library for quantum chemistry

Quantum chemistry and solid state physics software package