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☆284Sep 4, 2018Updated 7 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆910Feb 22, 2026Updated last week
- Amons-based quantum machine learning for quantum chemistry☆25Nov 4, 2025Updated 3 months ago
- ☆114Jul 25, 2024Updated last year
- Atoms In Molecules Neural Network Potential☆107Nov 21, 2019Updated 6 years ago
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆540Jan 29, 2026Updated last month
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Aug 13, 2019Updated 6 years ago
- This package is a python warpper for CFM-ID☆13Aug 26, 2022Updated 3 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆117Jun 28, 2024Updated last year
- ANI-1 neural net potential with python interface (ASE)☆226Mar 11, 2024Updated last year
- ☆15Jan 30, 2022Updated 4 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Nov 28, 2020Updated 5 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
- a package for developing machine learning-based chemically accurate energy and density functional models☆117Apr 28, 2025Updated 10 months ago
- ☆18Aug 9, 2019Updated 6 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 6 years ago
- ASE density-functional tight-binding calculator☆68Jan 23, 2025Updated last year
- COMP6 Benchmark dataset for ML potentials☆40Jul 9, 2018Updated 7 years ago
- python enhancements of ase.calculators.vasp☆28Jun 3, 2016Updated 9 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
- Active learning☆28Dec 17, 2020Updated 5 years ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Sep 28, 2021Updated 4 years ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆686Apr 20, 2023Updated 2 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆165Jun 13, 2025Updated 8 months ago
- ☆67Jan 29, 2020Updated 6 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 7 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆101Aug 8, 2022Updated 3 years ago
- An API for the Polarizable Continuum Model☆36May 31, 2023Updated 2 years ago
- ☆86Oct 9, 2025Updated 4 months ago
- Code for training PhysNet models☆112Oct 16, 2022Updated 3 years ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- A Python library for building atomic neural networks☆123Jan 22, 2026Updated last month
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆110Feb 22, 2022Updated 4 years ago