Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
☆71Sep 17, 2019Updated 6 years ago
Alternatives and similar repositories for SchNOrb
Users that are interested in SchNOrb are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆24Oct 3, 2024Updated last year
- ☆26Oct 26, 2022Updated 3 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆167Jun 13, 2025Updated 11 months ago
- CH485 - Artificial Intelligence and Chemistry☆14Jan 1, 2020Updated 6 years ago
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- SchNetPack - Deep Neural Networks for Atomistic Systems☆921May 12, 2026Updated last week
- ☆17Sep 17, 2025Updated 8 months ago
- eXtended Equivairant Graph Neural Network☆15Jul 23, 2025Updated 10 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆118Apr 28, 2025Updated last year
- SchNet - a deep learning architecture for quantum chemistry☆295Sep 4, 2018Updated 7 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated 10 months ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Deep learning for molecules quantum chemistry properties prediction☆40Apr 14, 2021Updated 5 years ago
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Aug 13, 2019Updated 6 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆78May 23, 2025Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆80May 13, 2026Updated last week
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 8 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 6 months ago
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆122Mar 13, 2022Updated 4 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Apr 11, 2022Updated 4 years ago
- G-SchNet extension for SchNetPack☆64Nov 13, 2025Updated 6 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆20Aug 30, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Deep neural networks for density functional theory Hamiltonian.☆330Oct 7, 2024Updated last year
- QML: Quantum Machine Learning☆209Dec 8, 2024Updated last year
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Code for training PhysNet models☆116Oct 16, 2022Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structures☆146Mar 24, 2023Updated 3 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 8 years ago
- Quantum deep field for molecule☆226Feb 20, 2021Updated 5 years ago
- ☆11Aug 11, 2016Updated 9 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 7 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 2 years ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Dec 30, 2025Updated 4 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆45Jan 7, 2026Updated 4 months ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- 💸 A python library to easily extract information and metrics from Moroccan bank statements.☆13Mar 8, 2023Updated 3 years ago