Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
☆12Feb 21, 2026Updated last week
Alternatives and similar repositories for HyDGL
Users that are interested in HyDGL are comparing it to the libraries listed below
Sorting:
- Repository for the tmQMg dataset files and analysis scripts.☆14Nov 6, 2025Updated 3 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Feb 14, 2026Updated 2 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- ☆10Sep 26, 2025Updated 5 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Jun 17, 2023Updated 2 years ago
- Lattice Convolutional Neural Network (LCNN)☆11Sep 15, 2021Updated 4 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated last year
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Library for computing anisotropy extension to SOAP descriptors☆11Feb 10, 2026Updated 2 weeks ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Jan 23, 2026Updated last month
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆16Nov 28, 2023Updated 2 years ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Oct 24, 2025Updated 4 months ago
- materials science related animations☆13Jan 9, 2025Updated last year
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Dec 17, 2024Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated last month
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- ☆17Mar 24, 2025Updated 11 months 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
- Data Science for Materials - Collection of Open Educational Resources☆16Jun 18, 2025Updated 8 months ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Source code for the https://workflows.community website☆17Updated this week
- 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
- An overview over chemical datasets and where to find them☆17Aug 29, 2023Updated 2 years ago
- ☆18Jul 29, 2024Updated last year
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- kinetic isotope effect prediction with Gaussian☆17Mar 25, 2023Updated 2 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆49Jan 14, 2026Updated last month
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆21Nov 27, 2020Updated 5 years ago
- Create atomistic structures with ASE, rdkit and packmol☆24Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆50Updated this week
- A fully featured ASE calculator for xTB☆24Oct 21, 2024Updated last year
- Python-based library for working with computational chemistry files☆21Oct 29, 2025Updated 3 months ago
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago