MLatom 3.25.0

• The universal models can now be fine-tuned on your own data. ANI, AIQM1, AIQM2, AIQM3, UAIQM, OMNI-P1 and OMNI-P2x are all fine-tuned through the same train() call as any other model, and the result is saved and loaded like any other model. A few dozen reference points are often enough to specialize a universal model to your system. See the fine-tuning tutorial. By Yi-Fan Hou, Pavlo O. Dral, and Mikołaj Martyka.
• Standardized database to handle data from several methods. A molecule records where its labels came from (molecule.label_source), a property can be addressed by its source (mol.get_property('wb97x.energy_gradients')), and a database keeps a registry of the sources it holds (molecular_database.label_sources). Databases can be written to and read back from HDF5. By Pavlo O. Dral.
• Fixed: a weighted_sum model tree applied its weights to only the first molecule of a database, so every multi-molecule weighted sum was in effect unweighted. This affected all DENS predictions. By Pavlo O. Dral.
• Fixed: AIQM1, AIQM2, OMNI-P1 and the ANI -D4 variants were using the wrong dispersion parameters if the user used dftd4 v4 and newer instead of the recommended dftd4 v3. That release renamed wb97x to wb97x-2008 and gave the name wb97x to a different functional, so asking for it by name silently selected another functional's damping. MLatom now gives dftd4 the parameters explicitly, which selects the same functional on every dftd4 version. Binding energies and anything else sensitive to contact distances were affected. Results on dftd4 3.x are unchanged. If you have found AIQM2 to overbind noncovalent complexes, please try it again with this release. By Pavlo O. Dral.
• Other bug fixes, including trajectory dumping (all hopping probabilities are now stored in h5md files, and text dumps skip properties an ensemble does not define) and the level argument of OMNI-P1. By Mikołaj Martyka, Yi-Fan Hou, and Pavlo O. Dral.

Full release notes: http://mlatom.com/docs/releases.html