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 4 months ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆28Updated 4 months ago
• PodewitzLab / PyConSolv
  ☆26Updated 6 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated last month
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• argonne-lcf / ChemGraph
  Agentic framework for computational chemistry and materials science workflows
  ☆43Updated this week
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• duartegroup / metallicious
  ☆19Updated 3 weeks ago
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆56Updated last week
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last week
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 2 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆30Updated last year
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆35Updated last month
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆77Updated 3 weeks ago
• gentle1999 / qm9star_query
  A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.
  ☆13Updated 6 months ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 4 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆18Updated 3 months ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated 6 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated last year
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆26Updated last year