Alternatives and similar repositories for OpenMechanochem:

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

• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆30Updated 2 years ago
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆14Updated 2 months ago
• tiwarylab / kinase_Aloop
  ☆9Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 4 years ago
• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆24Updated 2 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆21Updated last month
• 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…
  ☆51Updated 8 months ago
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆18Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆28Updated last year
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆14Updated last year
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• ciankingston / mordred_descriptors
  ☆11Updated 3 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 3 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆27Updated this week
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 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…
  ☆9Updated 2 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆32Updated 2 years ago
• MDAnalysis / WorkshopHackathon2018
  Materials, issues and things for the 2018 Workshop and Hackathon
  ☆14Updated 4 years ago
• chemalot / openmm-ani
  ☆13Updated 5 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated 9 months ago
• 2AUK / pyRISM
  Implementation of the Reference Interaction-Site Model (RISM) equation
  ☆18Updated 6 months ago
• qcscine / swoose
  ☆12Updated 5 months ago
• openforcefield / openff-qcsubmit
  Automated tools for submitting molecules to QCFractal
  ☆26Updated this week
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆45Updated last month
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆19Updated 5 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated 3 weeks ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago