Alternatives and similar repositories for qm9pack:

Users that are interested in qm9pack are comparing it to the libraries listed below

• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆22Updated last month
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆51Updated 3 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆31Updated 2 years ago
• duartegroup / metallicious
  ☆16Updated 5 months ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆12Updated last week
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆32Updated last week
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆34Updated last week
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆22Updated 7 months ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆22Updated 4 months ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆18Updated 2 months ago
• MSchauperl / RESP2
  ☆10Updated 5 years ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆19Updated 4 months ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆17Updated 5 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 8 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆30Updated last month
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated last year
• PodewitzLab / PyConSolv
  ☆21Updated 5 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated 11 months ago
• lcmd-epfl / cell2mol
  ☆26Updated 2 months ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆30Updated last year
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated last month
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆19Updated 5 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆32Updated 2 months ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆27Updated 7 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated last year