Alternatives and similar repositories for qm9star_query

Users that are interested in qm9star_query are comparing it to the libraries listed below

• duartegroup / mlp-train
  MLP training for molecular systems
  ☆53Updated this week
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆60Updated 3 weeks ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆14Updated 2 weeks ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 9 months ago
• isayevlab / aimnetcentral
  ☆40Updated last month
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆43Updated 7 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 10 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆42Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last week
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆20Updated 2 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆19Updated 4 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆46Updated this week
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 5 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 5 months ago
• uiocompcat / tmQMg-L
  Repository for the tmQMg-L dataset files.
  ☆13Updated 6 months ago
• samuelymei / freeenergy
  ☆41Updated this week
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last month
• bytedance / byteff
  byteff source code
  ☆74Updated 6 months ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆27Updated 8 months ago
• openmm / nutmeg
  The Nutmeg machine learning models
  ☆10Updated 7 months ago
• duartegroup / metallicious
  ☆17Updated 10 months ago
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 2 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 3 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago