A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
☆69Sep 10, 2025Updated 10 months ago
Alternatives and similar repositories for bondnet
Users that are interested in bondnet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆68Sep 13, 2024Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 3 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Predicting Organic Reactivity with LocalTransform☆53Mar 28, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆32Nov 4, 2024Updated last year
- ☆23Jan 25, 2023Updated 3 years ago
- ☆23Dec 10, 2024Updated last year
- ☆22Jun 22, 2026Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 3 weeks ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated last year
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆34Jun 29, 2026Updated 3 weeks ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- automated reaction profile generation☆209Mar 10, 2026Updated 4 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆63Oct 9, 2025Updated 9 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 weeks ago
- ☆13Apr 12, 2018Updated 8 years ago
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆30Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated last month
- ☆17Mar 14, 2025Updated last year
- A Python package for calculating molecular features☆235Jul 3, 2026Updated 3 weeks ago
- ☆35Feb 12, 2025Updated last year
- Molecular structure optimizer☆131Jul 18, 2026Updated last week
- GNN models and Datasets for Halogen BDEs☆14Nov 2, 2023Updated 2 years ago
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆26Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A Fast Chemical Graph Generator☆97Mar 5, 2026Updated 4 months ago
- A tool for calculating distortion parameters in coordination complexes.☆19Apr 16, 2026Updated 3 months ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- molSimplify code☆227May 27, 2026Updated last month
- ☆18Jul 29, 2024Updated last year
- ☆37Sep 18, 2025Updated 10 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago