atomistic-machine-learning / SchNetLinks
SchNet - a deep learning architecture for quantum chemistry
☆278Updated 7 years ago
Alternatives and similar repositories for SchNet
Users that are interested in SchNet are comparing it to the libraries listed below
Sorting:
- Neural Network Force Field based on PyTorch☆284Updated 3 months ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆214Updated 2 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆346Updated 2 years ago
- Converts an xyz file to an RDKit mol object☆289Updated 11 months ago
- ANI-1 neural net potential with python interface (ASE)☆225Updated last year
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆122Updated 10 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆533Updated 2 weeks ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆325Updated 4 years ago
- Quantum deep field for molecule☆226Updated 4 years ago
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆449Updated last week
- An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]☆351Updated last year
- Training neural network potentials☆455Updated last week
- OpenMM plugin to define forces with neural networks☆218Updated 10 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆454Updated 3 months ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆162Updated 6 months ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆895Updated last week
- MatDeepLearn, package for graph neural networks in materials chemistry☆199Updated 2 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆675Updated 11 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆255Updated 6 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆340Updated 3 months ago
- Matbench: Benchmarks for materials science property prediction☆179Updated last year
- ☆400Updated 3 years ago
- molSimplify code☆205Updated 2 weeks ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆292Updated 4 months ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆76Updated 4 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆843Updated last week
- Pytorch differentiable molecular dynamics☆181Updated 3 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- Crystal Graph Neural Networks☆110Updated last year