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Starred repositories

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n2p2 - A Neural Network Potential Package

C++ 231 86 Updated Feb 16, 2025

An open-source remote desktop application designed for self-hosting, as an alternative to TeamViewer.

Rust 82,332 11,502 Updated Feb 18, 2025

A modern GUI client based on Tauri, designed to run in Windows, macOS and Linux for tailored proxy experience

TypeScript 47,666 3,714 Updated Feb 18, 2025

Open Overleaf/ShareLaTex projects in vscode, with full collaboration support.

TypeScript 713 16 Updated Jan 28, 2025

Solvation model for the plane wave DFT code VASP.

Fortran 145 85 Updated Jul 18, 2024

train and use graph-based ML models of potential energy surfaces

Python 69 4 Updated Feb 15, 2025

Particle-mesh based calculations of long-range interactions in PyTorch

Python 33 2 Updated Feb 18, 2025

Official repository of the Wannier90 code

Fortran 248 145 Updated Jan 24, 2025

A unified platform for fine-tuning atomistic foundation models in chemistry and materials science

Jupyter Notebook 17 1 Updated Feb 15, 2025

A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.

Python 22 8 Updated Feb 12, 2025

the website blocklist I am maintaining

553 16 Updated Feb 17, 2025

Recommend new arxiv papers of your interest daily according to your Zotero libarary.

Python 693 610 Updated Feb 5, 2025

Python efficient farthest point sampling (FPS) library. Compatible with numpy.

C++ 104 6 Updated Nov 7, 2024

🎉 PyTorch efficient farthest point sampling (FPS) library.

C++ 19 1 Updated Sep 3, 2024

Benchmarks of approximate nearest neighbor libraries in Python

Python 5,102 777 Updated Jan 22, 2025

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC…

Python 328 129 Updated Feb 2, 2025

A Google-Colab Notebook Collection for Materials Design: https://jarvis.nist.gov/

Jupyter Notebook 74 32 Updated Jan 23, 2025

Neural functional theory for inhomogeneous fluids - Tutorial

Jupyter Notebook 13 Updated Oct 22, 2024

Lightweight, Portable, Flexible Distributed/Mobile Deep Learning with Dynamic, Mutation-aware Dataflow Dep Scheduler; for Python, R, Julia, Scala, Go, Javascript and more

C++ 20,787 6,774 Updated Oct 25, 2023

Wrapper for LAMMPS simulation data into DLPack data structures

C++ 2 1 Updated Aug 14, 2024

Differentiable, Hardware Accelerated, Molecular Dynamics

Jupyter Notebook 1,224 206 Updated Nov 26, 2024

Training Neural Network potentials through customizable routines in JAX.

Python 22 1 Updated Feb 17, 2025

Easily and securely send things from one computer to another 🐊 📦

Go 28,777 1,142 Updated Feb 11, 2025
Python 24 Updated Oct 5, 2024

A toolkit to manipulate batch tasks with command line. Designed for scientific computing community.

Python 11 3 Updated Feb 18, 2025

Graphics Processing Units Molecular Dynamics

Cuda 511 129 Updated Feb 18, 2025

List the AI for Science papers accepted by top conferences

Jupyter Notebook 95 11 Updated Sep 14, 2024

PyTorch Autodiff DFT-D3 Implementation.

Python 16 6 Updated Feb 16, 2025

A curated list of resources for using LLMs to develop more competitive grant applications.

Python 3,490 449 Updated Mar 1, 2024

基于Clash Core 制作的Clash For Linux备份仓库 A Clash For Linux Backup Warehouse Based on Clash Core

Shell 2,855 1,184 Updated Jan 24, 2025
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