Alternatives and similar repositories for qm9pack

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

• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 3 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆28Updated 3 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• duartegroup / metallicious
  ☆17Updated 2 weeks ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 2 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆65Updated last week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last week
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆45Updated this week
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 2 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated last year
• argonne-lcf / ChemGraph
  Agentic framework for computational chemistry and materials science workflows
  ☆43Updated last week
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• PodewitzLab / PyConSolv
  ☆25Updated 5 months ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 3 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆60Updated 9 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆23Updated 2 weeks ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• paesanilab / MB-Fit
  ☆17Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated 3 weeks ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆17Updated 2 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last week
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆14Updated last month