uiocompcat / HyDGLLinks
Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
☆12Updated last month
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.☆13Updated 3 weeks ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 2 months ago
- rNets: A standalone package to visualize reaction networks☆16Updated 8 months ago
- ☆26Updated 2 weeks ago
- A fully featured ASE calculator for xTB☆18Updated 8 months ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated 2 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- ☆17Updated 8 months ago
- ☆22Updated 2 years ago
- Depiction of Potential Energy Surfaces☆14Updated 8 months ago
- CoRE-MOF as a Python package☆17Updated 7 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- An ecosystem for digital reticular chemistry