SchNet - a deep learning architecture for quantum chemistry
☆289Sep 4, 2018Updated 7 years ago
Alternatives and similar repositories for SchNet
Users that are interested in SchNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SchNetPack - Deep Neural Networks for Atomistic Systems☆916Apr 19, 2026Updated last week
- Deep Tensor Neural Network☆78Jul 11, 2017Updated 8 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆355Oct 3, 2023Updated 2 years ago
- Code for training PhysNet models☆115Oct 16, 2022Updated 3 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆699Apr 21, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆464Apr 18, 2026Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆453Apr 6, 2026Updated 3 weeks ago
- Training neural network potentials☆474Mar 31, 2026Updated 3 weeks ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆219Apr 26, 2023Updated 3 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆900Apr 21, 2026Updated last week
- G-SchNet - a generative model for 3d molecular structures☆145Mar 24, 2023Updated 3 years ago
- 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
- Neural Network Force Field based on PyTorch☆290Feb 10, 2026Updated 2 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- learning coarse-grained force fields☆66Nov 30, 2021Updated 4 years ago
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆555Apr 27, 2023Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆93Feb 15, 2024Updated 2 years ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,916Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆87May 6, 2022Updated 3 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,166Apr 17, 2026Updated last week
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆320Apr 7, 2025Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- 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.
- A modular framework for neural networks with Euclidean symmetry☆1,249Feb 13, 2026Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆79Updated this week
- Codebase for Cormorant Neural Networks☆60May 11, 2022Updated 3 years 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
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- QML: Quantum Machine Learning☆208Dec 8, 2024Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆859Sep 6, 2021Updated 4 years ago
- A collection of QM data for training potential functions☆195Feb 25, 2026Updated 2 months ago
- i-PI: a universal force engine☆293Updated this week
- 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.
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated last week
- A Python library for building atomic neural networks☆125Mar 26, 2026Updated last month
- An open-source Python package for creating fast and accurate interatomic potentials.☆352Feb 6, 2026Updated 2 months ago
- Converts an xyz file to an RDKit mol object☆299Jan 22, 2025Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆51Updated this week
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆390Updated this week