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QuantumFP Updates & Roadmap

Upcoming

New properties
NMR shielding constants, Fukui indices, octanol solvation energy (all at the DFT level) and heat of formation (at both the XTB and DFT levels)

Greater utility for more use cases, especially when training ML models

 

Latest release (v)
Support CLI/API access
  • Command line version of QFP with all functionality of the GUI.
  • Improves ease of use in some cases, particularly when integrating QUELO into an existing pipeline, working with inputs in certain formats (like from a database), or running high volumes of calculations. This is especially important for ML applications, which typically check all of these boxes.