Alternatives and similar repositories for aqml

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

• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆61Updated this week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 3 months ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• felixplasser / qc_pymol
  Scripts for using pymol together with quantum chemistry programs
  ☆18Updated last year
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 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…
  ☆18Updated 2 weeks ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆52Updated last year
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆27Updated 5 years ago
• lcmd-epfl / cell2mol
  ☆26Updated this week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated last month
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 3 months ago
• selimsami / qforce
  ☆61Updated 3 months ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆19Updated 6 months ago
• ericchansen / q2mm
  Quantum to Molecular Mechanics (Q2MM)
  ☆22Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆25Updated 8 years ago
• qcscine / chemoton
  ☆51Updated this week
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated this week
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆82Updated 4 years ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆23Updated last year
• grimme-lab / CENSO
  CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
  ☆30Updated last month
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 11 months ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆32Updated 2 months ago
• theochem / grid
  Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
  ☆69Updated 2 months ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago