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Published 2025 | Version 1.0.0alpha
Dataset Open

Data from: The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations

Creators

  • 1. ROR icon Google (Switzerland)
  • 2. Google (Germany)
  • 3. ROR icon Technische Universität Berlin
  • 4. ROR icon Korea University
  • 5. ROR icon Max Planck Institute for Informatics

Description

Please see the latest dataset version for a description of the directory structure and available data.  

Files

Files (10.0 kB)

Name Size Download all
md5:2591581da201caa53aab0bef7fb1f429
3.3 kB Download
md5:2760ef6d0c122df4acc6377374872d7a
6.7 kB Download

Additional details

Dates

Created
2024