Transforms complex documents like PDFs into LLM-ready markdown/JSON for your Agentic workflows.

A Python package for manipulating atomistic data of software in computational science

📚 从零开始的大语言模型原理与实践教程

Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)

Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model

A deep learning package for many-body potential energy representation and molecular dynamics

FAIR Chemistry's library of machine learning methods for chemistry

Thermal and photochemical reaction path optimization and discovery

A deep learning package for many-body potential energy representation and molecular dynamics

A collection of Nerual Network Models for chemistry

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

Deprecation - migrated to DeePMD-kit

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

Depiction of Potential Energy Surfaces

Semiempirical Extended Tight-Binding Program Package

A modular framework for neural networks with Euclidean symmetry

NequIP is a code for building E(3)-equivariant interatomic potentials

This repository is a mirror of https://git.openwrt.org/openwrt/openwrt.git It is for reference only and is not active for check-ins. We will continue to accept Pull Requests here. They will be merg…