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
• patonlab / BDE-db2
  GNN models and Datasets for Halogen BDEs
  ☆8Updated last year
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated 2 weeks ago
• qcscine / puffin
  ☆11Updated 8 months ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆18Updated last month
• THGLab / MLHessian-TSopt
  ☆16Updated 9 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆24Updated last month
• materials-data-facility / llm-hackathon
  ☆9Updated last year
• corinwagen / pymsym
  molecular point group symmetry lib
  ☆11Updated 5 months ago
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆24Updated 2 years ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 4 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆50Updated this week
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆31Updated this week
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• BlauGroup / HiPRGen
  ☆25Updated 6 months ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 2 years ago
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆12Updated 4 months ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• materialsproject / foundation
  ☆17Updated last month
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• lcmd-epfl / Q-stack
  Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
  ☆18Updated last week
• molmod / tamkin
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
  ☆22Updated last year
• 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 weeks ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• qcscine / swoose
  ☆14Updated 8 months ago
• lmmentel / chemtools
  Python tools for quantum chemical calculations
  ☆17Updated last year