edgarsmdn / GH-GNNLinks
Gibbs-Helmholtz Graph Neural Network
☆19Updated 2 years ago
Alternatives and similar repositories for GH-GNN
Users that are interested in GH-GNN are comparing it to the libraries listed below
Sorting:
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Updated 5 years ago
- Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.☆19Updated 2 weeks ago
- This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of in…☆13Updated 2 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- ☆27Updated last year
- Chemical Data Science and Engineering - University of Toronto☆18Updated last month
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Updated last year
- Python-based library for working with computational chemistry files☆21Updated 2 months ago
- ☆11Updated 3 months ago
- PSA simulation code☆19Updated 2 years ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆26Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- ☆25Updated 2 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆33Updated last month
- ☆18Updated last year
- Create atomistic structures with ASE, rdkit and packmol☆21Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆45Updated 4 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆22Updated last week
- A reinforcement learning library for material and molecule optimization☆32Updated last year
- A program to automatically generate volcano plots for catalysis.☆15Updated last year
- A comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry output files (Gaussian, Orca, GAM…☆25Updated last month
- 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
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆76Updated last month
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆19Updated last year
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Updated 2 months ago
- Flexible storage of chemical topology for molecular simulation☆67Updated last week
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- ☆43Updated last year