Update: 2025.04.09

📈 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.

• KLIFF (🥈18 · ⭐ 35 · 📈) - KIM-based Learning-Integrated Fitting Framework for interatomic potentials. LGPL-2.1 probabilistic workflows
• ChemCrow (🥈16 · ⭐ 730 · 📈) - Open source package for the accurate solution of reasoning-intensive chemical tasks. MIT ai-agent
• TorchSim (🥈16 · ⭐ 170 · 🐣) - Torch-native, batchable, atomistic simulation. MIT HTC UIP ML-IAP structure-optimization
• hippynn (🥈13 · ⭐ 76 · 📈) - python library for atomistic machine learning. Custom workflows
• dftio (🥈8 · ⭐ 8 · 📈) - dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by.. LGPL-3.0 data-structures workflows

📉 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.

• MODNet (🥇16 · ⭐ 91 · 📉) - MODNet: a framework for machine learning materials properties. MIT pretrained small-data transfer-learning

➕ Added Projects

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

• Garden (🥇20 · ⭐ 26 · ➕) - FAIR AI/ML Model Publishing Framework. MIT model-repository
• cuEquivariance (🥇19 · ⭐ 210 · 🐣) - cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used.. Apache-2 rep-learn
• Introduction to AI-driven Science on Supercomputers: A Student Training Series (🥈11 · ⭐ 220 · ➕) - Unlicensed general-ml rep-learn language-models
• OpenEquivariance (🥉10 · ⭐ 47 · ➕) - OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product. BSD-3 rep-learn