SchNet - a deep learning architecture for quantum chemistry
☆284Sep 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
Sorting:
- SchNetPack - Deep Neural Networks for Atomistic Systems☆909Feb 11, 2026Updated 2 weeks ago
- 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…☆351Oct 3, 2023Updated 2 years ago
- Code for training PhysNet models☆112Oct 16, 2022Updated 3 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆685Jan 7, 2026Updated last month
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆448Feb 14, 2026Updated 2 weeks ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆868Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆460Sep 27, 2025Updated 5 months ago
- Training neural network potentials☆468Updated this week
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆215Apr 26, 2023Updated 2 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆539Jan 29, 2026Updated 3 weeks ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,878Feb 21, 2026Updated last week
- Neural Network Force Field based on PyTorch☆285Feb 10, 2026Updated 2 weeks ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆551Apr 27, 2023Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆145Mar 24, 2023Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆94Feb 15, 2024Updated 2 years ago
- ANI-1 neural net potential with python interface (ASE)☆226Mar 11, 2024Updated last year
- Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.☆311Apr 7, 2025Updated 10 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- A modular framework for neural networks with Euclidean symmetry☆1,221Feb 13, 2026Updated 2 weeks ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,142Feb 17, 2026Updated last week
- An open-source Python package for creating fast and accurate interatomic potentials.☆343Feb 6, 2026Updated 3 weeks ago
- learning coarse-grained force fields☆65Nov 30, 2021Updated 4 years ago
- A collection of QM data for training potential functions☆189Feb 18, 2025Updated last year
- Crystal graph convolutional neural networks for predicting material properties.☆822Sep 6, 2021Updated 4 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆22Feb 3, 2025Updated last year
- Atomic interaction potentials based on artificial neural networks☆126Dec 18, 2025Updated 2 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85May 6, 2022Updated 3 years ago
- A Python library for building atomic neural networks☆123Jan 22, 2026Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆75Feb 21, 2026Updated last week
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆383Jan 30, 2026Updated last month
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Apr 11, 2022Updated 3 years ago
- Codebase for Cormorant Neural Networks☆60May 11, 2022Updated 3 years ago
- i-PI: a universal force engine☆287Updated this week
- Crystal Graph Neural Networks☆109Apr 20, 2024Updated last year
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Jul 16, 2023Updated 2 years ago
- Converts an xyz file to an RDKit mol object☆296Jan 22, 2025Updated last year
- QML: Quantum Machine Learning☆207Dec 8, 2024Updated last year