Alternatives and similar repositories for qm9pack

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

• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆28Updated last month
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 3 months ago
• PodewitzLab / PyConSolv
  ☆25Updated 3 months ago
• duartegroup / metallicious
  ☆17Updated 11 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated 3 weeks ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• samplchallenges / SAMPL9
  ☆31Updated last year
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated this week
• isayevlab / aimnetcentral
  ☆41Updated 2 weeks ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆32Updated 2 months ago
• argonne-lcf / ChemGraph
  Agentic framework for computational chemistry and materials science workflows
  ☆36Updated this week
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• gentle1999 / qm9star_query
  A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.
  ☆11Updated 3 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last month
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆45Updated this week
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated 10 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated 2 months ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 3 months ago
• iribirii / smiles2svg
  ☆28Updated 2 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆39Updated 2 years ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆23Updated 3 weeks ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 10 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 2 weeks ago