Alternatives and similar repositories for ConnGO:

Users that are interested in ConnGO are comparing it to the libraries listed below

• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated last week
• patonlab / BDE-db2
  GNN models and Datasets for Halogen BDEs
  ☆8Updated last year
• materials-data-facility / llm-hackathon
  ☆9Updated 11 months ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆27Updated this week
• qcscine / puffin
  ☆11Updated 6 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆48Updated last month
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆22Updated last month
• THGLab / MLHessian-TSopt
  ☆15Updated 7 months ago
• materialsproject / foundation
  ☆17Updated 2 months ago
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆12Updated 2 months ago
• BlauGroup / HiPRGen
  ☆22Updated 4 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 5 months ago
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆24Updated 2 years ago
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆13Updated 3 months ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆25Updated 4 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆14Updated 10 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆19Updated 5 years ago
• zubatyuk / aimnet2
  AIMNet2: Fast, accurate and transferable neural network interatomic potential
  ☆18Updated 5 months ago
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated 11 months ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 2 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆17Updated 7 months ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 5 months ago
• RodrigoAVargasHdz / huxel
  Huxel: Huckel model + JAX (parameter optimization)
  ☆10Updated 2 years ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆22Updated last year