Alternatives and similar repositories for OpenMechanochem

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

• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆21Updated 4 years ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• chemalot / openmm-ani
  ☆13Updated 6 years ago
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆25Updated 3 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 2 weeks ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆39Updated 4 years ago
• ZhangGroup-MITChemistry / MOFF
  Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…
  ☆10Updated 3 years ago
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆30Updated 2 years ago
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆20Updated 10 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆58Updated last week
• ciankingston / mordred_descriptors
  ☆11Updated 4 years ago
• majhas / self-refining-dft
  ☆25Updated 6 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 6 years ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆25Updated 4 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆26Updated last year
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆20Updated 2 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
• openforcefield / openff-qcsubmit
  Automated tools for submitting molecules to QCFractal
  ☆27Updated 3 weeks ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated this week
• selimsami / qforce
  ☆61Updated 6 months ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆26Updated 6 months ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆41Updated 5 years ago
• choderalab / ambermini
  A stripped-down set of just antechamber, sqm, and tleap.
  ☆33Updated 4 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆19Updated 4 years ago
• zubatyuk / aimnet2
  AIMNet2: Fast, accurate and transferable neural network interatomic potential
  ☆18Updated last year
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 4 years ago