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
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆23Updated 2 weeks ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆23Updated last week
• theochem / grid
  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
  ☆86Updated last month
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated this week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 7 months ago
• QC-Edu / IntroQM
  Introduction to Quantum Mechanics for Chemists
  ☆59Updated this week
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated 2 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆58Updated 2 weeks ago
• selimsami / qforce
  ☆61Updated 6 months ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 4 months ago
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆23Updated last month
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 6 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate: normal mode displacement of transition structures
  ☆39Updated 2 weeks ago
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆54Updated this week
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• grimme-lab / DRACO
  Dynamic Radii Adjustment for COntinuum Solvation
  ☆17Updated 5 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆80Updated 2 weeks ago
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• faccts / orca-external-tools
  This repository contains wrapper scripts compatible with the otool_external interface in ORCA.
  ☆38Updated 2 weeks ago
• BlauGroup / HiPRGen
  ☆27Updated last year
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆25Updated 2 years ago
• atomistic-machine-learning / field_schnet
  ☆23Updated 3 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆28Updated last year
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• qcscine / chemoton
  ☆56Updated 3 months ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆17Updated 2 years ago
• markovmodel / variational
  Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …
  ☆10Updated 9 years ago
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆26Updated 3 months ago
• felixplasser / qc_pymol
  Scripts for using pymol together with quantum chemistry programs
  ☆17Updated 2 years ago