Stars
vLLM fork for Tesla V100 (SM70) with AWQ 4-bit support, CUDA 12.8 build flow, and validated Qwen3.5 27B/35B deployment on multi-GPU V100.
[https://bin-cao.github.io/PyWPEM] AI-Driven Structure Refinement of X-ray Diffraction
Unofficial VASP implementation of CCQN-TS (DOI:10.1021/acs.jctc.5c01015)
Package for creating and optimizing lattice matched and domain matched epitaxial interfaces.
Accelerating High-Throughput Catalyst Screening by Direct Generation of Equilibrium Adsorption Structures
Particle-mesh based calculations of long-range interactions in PyTorch
Particle-mesh based calculations of long-range interactions in JAX
A lightweight alternative to OpenClaw that runs in containers for security. Connects to WhatsApp, Telegram, Slack, Discord, Gmail and other messaging apps,, has memory, scheduled jobs, and runs dir…
EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric
Context7 Platform -- Up-to-date code documentation for LLMs and AI code editors
Build resilient language agents as graphs.
Cutting-edge platform for LLM agent tuning. Deliver RL tuning with flexibility, reliability, speed, multi-agent optimization and realtime community benchmarking.
Comprehensive open-source library of AI research and engineering skills for any AI model. Package the skills and your claude code/codex/gemini agent will be an AI research agent with full horsepowe…
Some Transition State Search & Optimization implementation
Active learning workflow with data and task parallelism through MPI
A collection of guides and examples for the Gemma open models from Google.
Geometry optimization code that includes the TRIC coordinate system
A Javascript cheminformatics toolkit.
The architector python package - for 3D metal complex design. C22085
WebGL accelerated JavaScript molecular graphics library
Genarris is a random molecular crystal structure generator.
pytorch implementation of dftd2 & dftd3 (not actively maintained)
Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs
std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)