Update: 2024.07.04

📈 Trending Up

Projects that have a higher project-quality score compared to the last update. There might be a variety of reasons, such as increased downloads or code activity.

• DeePMD-kit (🥇28 · ⭐ 1.4K · 📈) - A deep learning package for many-body potential energy representation and molecular dynamics. LGPL-3.0 C++
• SchNetPack (🥇26 · ⭐ 750 · 📈) - SchNetPack - Deep Neural Networks for Atomistic Systems. MIT
• QUIP (🥈25 · ⭐ 340 · 📈) - libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io. GPL-2.0 MD ML-IAP rep-eng Fortran
• Ultra-Fast Force Fields (UF3) (🥈15 · ⭐ 55 · 📈) - UF3: a python library for generating ultra-fast interatomic potentials. Apache-2
• SchNetPack G-SchNet (🥈14 · ⭐ 42 · 📈) - G-SchNet extension for SchNetPack. MIT

📉 Trending Down

Projects that have a lower project-quality score compared to the last update. There might be a variety of reasons such as decreased downloads or code activity.

• GPUMD (🥇21 · ⭐ 410 · 📉) - GPUMD is a highly efficient general-purpose molecular dynamic (MD) package and enables machine-learned potentials.. GPL-3.0 MD C++ electrostatics
• DP-GEN (🥇21 · ⭐ 280 · 📉) - The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field. LGPL-3.0 workflows
• DIG: Dive into Graphs (🥈20 · ⭐ 1.8K · 📉) - A library for graph deep learning research. GPL-3.0
• gpax (🥇17 · ⭐ 190 · 📉) - Gaussian Processes for Experimental Sciences. MIT probabilistic active-learning
• SPICE (🥈11 · ⭐ 130 · 📉) - A collection of QM data for training potential functions. MIT ML-IAP MD

➕ Added Projects

Projects that were recently added to this best-of list.

• LLaMP (🥈11 · ⭐ 36 · ➕) - A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An.. BSD-3 materials-discovery cheminformatics generative MD language-models Python
• IPSuite (🥈14 · ⭐ 14 · ➕) - IPSuite is a Python toolkit for FAIR development and deployment of MLPs. EPL-2.0 workflows HTC Python active-learning community-resource MD
• ZnDraw (🥉16 · ⭐ 23 · ➕) - A powerful tool for visualizing, modifying, and analysing atomistic systems. EPL-2.0 MD generative JavaScript
• FAIR Chemistry datasets (🥇21 · ⭐ 700 · ➕) - Datasets OC20, OC22, etc. Formerly known as Open Catalyst Project. MIT catalysis
• fairchem (🥈19 · ⭐ 700 · ➕) - FAIR Chemistrys library of machine learning methods for chemistry. Formerly known as Open Catalyst Project (ocp). Unlicensed pre-trained rep-learn catalysis