Deep Tensor Neural Network
☆78Jul 11, 2017Updated 8 years ago
Alternatives and similar repositories for dtnn
Users that are interested in dtnn are comparing it to the libraries listed below
Sorting:
- SchNet - a deep learning architecture for quantum chemistry☆286Sep 4, 2018Updated 7 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆912Updated this week
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- ☆114Jul 25, 2024Updated last year
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆541Mar 4, 2026Updated 2 weeks ago
- Atoms In Molecules Neural Network Potential☆107Nov 21, 2019Updated 6 years ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Aug 13, 2019Updated 6 years ago
- Amons-based quantum machine learning for quantum chemistry☆25Nov 4, 2025Updated 4 months ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 6 years ago
- ANI-1 neural net potential with python interface (ASE)☆228Mar 11, 2024Updated 2 years ago
- ☆15Jan 30, 2022Updated 4 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆118Jun 28, 2024Updated last year
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 7 years ago
- COMP6 Benchmark dataset for ML potentials☆40Jul 9, 2018Updated 7 years ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆690Apr 20, 2023Updated 2 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- Active learning☆28Dec 17, 2020Updated 5 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆166Jun 13, 2025Updated 9 months ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆102Aug 8, 2022Updated 3 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆20Sep 24, 2025Updated 5 months ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 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
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Nov 28, 2020Updated 5 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- ☆67Jan 29, 2020Updated 6 years ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆118Apr 28, 2025Updated 10 months ago
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- Deep learning for molecules quantum chemistry properties prediction☆40Apr 14, 2021Updated 4 years ago
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 7 years ago
- ☆23Jul 23, 2019Updated 6 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆79Feb 24, 2021Updated 5 years ago
- A molecule generation benchmarking platform☆13Feb 22, 2018Updated 8 years ago
- ☆88Oct 9, 2025Updated 5 months ago
- Code for training PhysNet models☆113Oct 16, 2022Updated 3 years ago
- Tensor network machine learning. Based on the paper "Supervised Learning with Quantum Inspired Tensor Networks" http://arxiv.org/abs/1605…☆163Apr 9, 2019Updated 6 years ago
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago