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