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☆913Mar 31, 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…☆353Oct 3, 2023Updated 2 years ago
- Code for training PhysNet models☆114Oct 16, 2022Updated 3 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆695Jan 7, 2026Updated 3 months ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆463Sep 27, 2025Updated 6 months ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆453Updated this week
- Training neural network potentials☆471Mar 31, 2026Updated last week
- 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)☆217Apr 26, 2023Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆886Mar 25, 2026Updated 2 weeks ago
- G-SchNet - a generative model for 3d molecular structures☆146Mar 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…☆542Mar 4, 2026Updated last month
- learning coarse-grained force fields☆65Nov 30, 2021Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- 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 2 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☆1,902Updated this week
- Neural Network Force Field based on PyTorch☆289Feb 10, 2026Updated last month
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆86May 6, 2022Updated 3 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,159Apr 2, 2026Updated last week
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆318Apr 7, 2025Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A modular framework for neural networks with Euclidean symmetry☆1,238Feb 13, 2026Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆78Mar 17, 2026Updated 3 weeks ago
- 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 3 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.☆844Sep 6, 2021Updated 4 years ago
- A collection of QM data for training potential functions☆193Feb 25, 2026Updated last month
- i-PI: a universal force engine☆291Apr 1, 2026Updated last week
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Atomic interaction potentials based on artificial neural networks☆128Dec 18, 2025Updated 3 months ago
- A Python library for building atomic neural networks☆124Mar 26, 2026Updated 2 weeks ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆350Feb 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☆51Feb 23, 2026Updated last month
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆390Mar 31, 2026Updated last week