34 dependents
| Package | Description | Downloads/month |
|---|---|---|
| SevenNet - a graph neural network interatomic potential package supporting effic... | 445K | |
| MatterSim: A deep learning atomistic model across elements, temperatures and pre... | 418K | |
| NequIP is a code for building E(3)-equivariant interatomic potentials | 371K | |
| FAIR Chemistry's library of machine learning methods for chemistry | 272K | |
| MACE - Fast and accurate machine learning interatomic potentials with higher ord... | 69K | |
| Depth Anything 3 | 18K | |
| train and use graph-based ML models of potential energy surfaces | 3K | |
| Machine-learning accelerated Atomic Computational Environment for automated Rese... | 3K | |
| Sandbox for Computational Protein Design | 2K | |
| GotenNet in Pytorch | 2K | |
| Optimized Depth Anything 3 wrapper — metric depth, point clouds, camera poses an... | 2K | |
| Skala exchange-correlation functional | 2K | |
| Deep learning for molecules and materials book | 919 | |
| ML potentials via transfer learning | 786 | |
| Simplified nequip like layers for creating nequip-like models | 732 | |
| DeePMD-kit plugin for graph neural network models. | 612 | |
| A package for all physics based/related models | 602 | |
| A generative AI framework for 3D molecular generation and data-driven molecular ... | 510 | |
| DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio acc... | 413 | |
| OneScience是基于先进的深度学习框架打造的科学计算工具包，旨在通过一系列高度集成的组件加速科学研究和技术开发进程。 | 388 | |
| Benchmarking framework for protein representation learning. Includes a large num... | 376 | |
| Equivariant machine learning library for learning from electronic structures. | 376 | |
| A repository of building blocks in PyTorch for E(3)/SE(3)-equivariant neural net... | 358 | |
| Cryo-EM Supervised Pose Estimation Dataset utilities | 338 | |
| 312 | ||
| Tensor Atomic Cluster Expansion | 312 | |
| A comprehensive accurate assessment approach for deep learning based molecular d... | 297 | |
| A Python package to perform a chemical motif characterization of short-range ord... | 296 | |
| GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks | 271 | |
| Electron Density Neural Network for chemistry | 238 | |
| Library for implementation of message passing neural networks in Pytorch | 147 | |
| OF-DFT using machine learning | 125 | |
| A package for constructing equivariant GNNs building upon pyg. | 70 | |
| Nature-inspired algorithm for robust atomic structure search | 62 |
