↓ Skip to Main Content

Dral's Group

AI-enhanced computational chemistry | LOOKING FOR POSTDOCS WITH DIFFERENT EXPERTISE (QM AND ML METHOD DEVELOPMENT, SOLID-STATE MEHOD DEVELOPMENT, APPLICATIONS AND MORE)

Main Navigation

  • Group
  • About Pavlo
    • Contact and Legal Notice
    • Privacy Statement
    • Cookie Policy
  • People
  • Publications
  • Research
  • Online Course
  • Conferences
  • News & Posts
    • News
    • Posts

Tag: G4

Data Set with 134 Kilo Molecules

By Pavlo Dral Posted on November 17, 2014 Posted in Machine Learning in Chemistry, News Tagged with B3LYP, database, DFT, G4, G4MP2, Sci. Data

If you need really huge data set to test your methods, then our data set with 133,885 species is one of the best choices. You can download it in figshare.

Copyright © 2025 Dr. Pavlo O. Dral | Powered by Responsive Theme