edgarsmdn / GH-GNN

Related projects ⓘ

Alternatives and complementary repositories for GH-GNN

• cambiegroup / flowchem
  Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.
  ☆15Updated last month
• edgarsmdn / GNN_IAC
  This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of in…
  ☆12Updated last year
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆39Updated 2 weeks ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆24Updated 11 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆54Updated this week
• GEMDAT-repos / GEMDAT
  Python toolkit for molecular dynamics analysis
  ☆22Updated 3 weeks ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆37Updated 2 weeks ago
• kjappelbaum / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆43Updated 2 months ago
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆40Updated 6 years ago
• materials-data-facility / awesome-bayesian-optimization
  ☆35Updated 7 months ago
• NREL / m2p
  ☆28Updated 3 months ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated last month
• schwallergroup / chaos
  ☆19Updated 3 months ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆25Updated 7 months ago
• tcnicholas / chic
  Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…
  ☆12Updated 2 weeks ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆23Updated 9 months ago
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆26Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated last month
• PEESEgroup / Pure-Component-Property-Estimation
  ☆21Updated last year
• BlauGroup / HiPRGen
  ☆20Updated this week
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆25Updated last month
• supramolecular-toolkit / stk
  Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.
  ☆21Updated last year
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆55Updated last month
• EmilSkaaning / DeepStruc
  DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.
  ☆24Updated last year
• selimsami / qforce
  ☆57Updated last week
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆32Updated 4 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆25Updated 2 weeks ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆46Updated 3 months ago
• microsoft / accelerated-dft
  Repository to host supporting information and code samples for Accelerated DFT
  ☆12Updated last month