SchNetPack - Deep Neural Networks for Atomistic Systems
☆916Apr 19, 2026Updated last week
Alternatives and similar repositories for schnetpack
Users that are interested in schnetpack are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SchNet - a deep learning architecture for quantum chemistry☆289Sep 4, 2018Updated 7 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆900Apr 21, 2026Updated last week
- Training neural network potentials☆474Mar 31, 2026Updated last month
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆543Mar 4, 2026Updated last month
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 10 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆464Apr 18, 2026Updated last week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆699Apr 21, 2026Updated last week
- Neural Network Force Field based on PyTorch☆290Feb 10, 2026Updated 2 months ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,920Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆352Feb 6, 2026Updated 2 months ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,160Apr 6, 2026Updated 3 weeks ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆476Mar 4, 2026Updated last month
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆555Apr 27, 2023Updated 3 years ago
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- FAIR Chemistry's library of machine learning methods for chemistry☆2,079Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆87May 6, 2022Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structures☆145Mar 24, 2023Updated 3 years ago
- Semiempirical Extended Tight-Binding Program Package☆783Updated this week
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆354Oct 3, 2023Updated 2 years ago
- n2p2 - A Neural Network Potential Package☆243Mar 17, 2025Updated last year
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆453Apr 6, 2026Updated 3 weeks ago
- Converts an xyz file to an RDKit mol object☆299Jan 22, 2025Updated last year
- i-PI: a universal force engine☆293Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,405Updated this week
- Code for training PhysNet models☆115Oct 16, 2022Updated 3 years ago
- Python module for quantum chemistry☆1,564Updated this week
- A modular framework for neural networks with Euclidean symmetry☆1,249Feb 13, 2026Updated 2 months ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,166Apr 17, 2026Updated last week
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 2 months ago
- A code to generate atomic structure with symmetry☆364Apr 21, 2026Updated last week
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆218Apr 26, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆270Apr 16, 2026Updated 2 weeks ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 4 years ago
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated 2 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Updated this week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆390Updated this week