The proposed QALO algorithm combines the QA algorithm and the machine learning algorithm to achieve the global search of the large material design space through an active learning scheme. The QALO algorithm achieves simultaneous optimization for composition and atomic arrangement through the proper deployment of QA in a two-tiered optimization strategy.
To install QALO, first activate the python environment with xlearn, dwave packages and SNAP Lammps. Then, run
pip install .Please see ./example/ for usage of QALO.