Alternatives and similar repositories for qm9star_query

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

• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆14Updated last week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• isayevlab / aimnetcentral
  ☆43Updated last month
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆18Updated 8 months ago
• samuelymei / freeenergy
  ☆42Updated 2 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆20Updated 3 years ago
• liyuanhe211 / Chemical_Kinetics_Calculator
  A simple program to solve the Eyring Equation and first/second order kinetics.
  ☆21Updated 4 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆24Updated 2 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 11 months ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆21Updated 4 months ago
• uiocompcat / tmQMg-L
  Repository for the tmQMg-L dataset files.
  ☆13Updated 8 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆62Updated last week
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 3 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆57Updated 7 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• NREL / m2p
  ☆34Updated 3 months ago
• duartegroup / metallicious
  ☆17Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last month
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• Honza-R / mopac-ml
  MOPAC wrapper providing the PM6-ML correction
  ☆20Updated 4 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• invemichele / opes
  Rethinking Metadynamics: From Bias Potentials to Probability Distributions
  ☆13Updated 2 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 10 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 9 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆27Updated 10 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year