edgarsmdn / GH-GNN
Gibbs-Helmholtz Graph Neural Network
☆17Updated last year
Alternatives and similar repositories for GH-GNN
Users that are interested in GH-GNN are comparing it to the libraries listed below
Sorting:
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆16Updated last month
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆56Updated last week
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Python-based library for working with computational chemistry files☆19Updated last month
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 7 months ago
- ☆18Updated 9 months ago
- Python script to lookup pKa values☆26Updated 7 months ago
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- ☆18Updated last year
- ☆29Updated 9 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆25Updated last year
- ☆22Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- ☆25Updated 6 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆40Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆16Updated last year
- rule-based virtual polymer library generator☆36Updated this week
- ☆11Updated last week
- ☆68Updated 2 weeks ago
- ☆17Updated 7 years ago
- ☆11Updated last year
- Physical validation of molecular simulations☆56Updated last month
- ☆17Updated 6 months ago
- Flexible storage of chemical topology for molecular simulation☆59Updated this week