The aqml

What it is

AQML is a mixed Python/Fortran/C++ package, intends to simulate quantum chemistry problems through the use of amons — the fundamental building blocks of larger systems (such as protein, solid).

Features

  • Amons selection algorithm: automatic sampling of training set that are most representative for the query

  • composition and size-independent

  • currently limited to molecule/solid with explicit graph (w/wo periodic boundary condition)

  • Molecular representation

  • Parameter-free global SLATM (Spectrum of London and Axilrod-Teller-Muto potential) representations

    • global SLATM and its local (atomic) counterpart aSLATM.

    • A new pair-wise version of aSLATM is available, dealing favorably with dataset involving many elements.

  • Bond, Angle ML (BAML) representation, including up to 4-body potential (UFF inspired)

  • Graph-based representation (coming soon…)

  • Machine learning

  • KRR and multi-fidelity KRR

  • Deep neural network potential (under developement…)

  • Automatic workflow of generating quantum chemical reference data. The following programs are currently supported: - G09 - ORCA4 - MOLPRO - CASINO (a QMC package)

Purpose of aqml

  • training set selection

  • representation design

  • ML algorithm