Alternatives and similar repositories for AtomDB

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

• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• theochem / grid
  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
  ☆69Updated last week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆22Updated last week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 5 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 2 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆56Updated 2 months ago
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆22Updated 2 weeks ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆25Updated 2 years ago
• ekwan / Jprogdyn
  Quasiclassical and classical dynamics with Gaussian
  ☆12Updated 4 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆70Updated this week
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 8 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 3 months ago
• CrawfordGroup / lml
  Learning Machine Learning
  ☆14Updated 2 years ago
• grimme-lab / gcp
  Geometrical Counter-Poise Correction
  ☆13Updated last year
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 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…
  ☆19Updated 2 months ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆35Updated 2 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆25Updated last month
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆26Updated last month
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 4 months ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• QC-Edu / IntroQM
  Introduction to Quantum Mechanics for Chemists
  ☆42Updated 8 months ago
• TheoChem-VU / PyFrag
  ☆21Updated 2 months ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆12Updated 5 years ago
• Cascella-Group-UiO / HyMD
  Massively parallel hybrid particle-field molecular dynamics in Python.
  ☆29Updated last year