uiocompcat / HyDGLLinks
Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
☆12Updated 8 months ago
Alternatives and similar repositories for HyDGL
Users that are interested in HyDGL are comparing it to the libraries listed below
Sorting:
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 8 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- This repository contains the official PyTorch implementation of MatRIS.☆16Updated last month
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- A fully featured ASE calculator for xTB☆22Updated last year
- rNets: A standalone package to visualize reaction networks☆16Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆14Updated 10 months ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29Updated 4 years ago
- Basic sanity checks for MOFs.☆34Updated 2 years ago
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆27Updated last year
- Python interface for the zeo++ package☆15Updated 4 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated 6 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated last month
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 8 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆17Updated 3 months ago
- ☆25Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆23Updated 2 weeks ago