Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
☆14Feb 23, 2026Updated 4 months ago
Alternatives and similar repositories for HyDGL
Users that are interested in HyDGL are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Repository for the tmQMg dataset files and analysis scripts.☆17Nov 6, 2025Updated 8 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Jul 14, 2026Updated last week
- 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
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- kinetic isotope effect prediction with Gaussian☆17Jun 17, 2026Updated last month
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 2 months ago
- Pymatgen Core☆21Updated this week
- Library for computing anisotropy extension to SOAP descriptors☆11Updated this week
- ☆10Sep 26, 2025Updated 9 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated last month
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16May 15, 2026Updated 2 months ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- materials science related animations☆13Jan 9, 2025Updated last year
- 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.
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 4 months ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆19Jan 11, 2022Updated 4 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- tmQM dataset files☆74Mar 17, 2025Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆18Jul 2, 2026Updated 2 weeks ago
- 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.
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Repository for the tmQMg-L dataset files.☆18Feb 25, 2026Updated 4 months ago
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- Source code for the https://workflows.community website☆17Updated this week
- Active learning applied to Pd-catalyzed C-N couplings.☆14Feb 21, 2025Updated last year
- ☆17Mar 24, 2025Updated last year
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Jul 6, 2026Updated 2 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Official code implementation of PremuNet model.☆17Jun 3, 2025Updated last year
- Repository for the code and documentation of EveRplot☆15May 17, 2026Updated 2 months ago
- ☆15Aug 13, 2021Updated 4 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 10 months ago