DLES is a Python package to load and manipulate molecule data using ASE (Atomic Simulation Environment) and to carry out quantum chemistry methods using PySCF. It is an ongoing project, which will be further developed for deep learning (DL) applications.
Clone the project https://github.com/RAI-SCC/DLES.git and install it with pip install -e ..
DLES is able to
- read chemical structures data from HDF5 files.
- save specific structures as coord- or xyz-files using ASE.
- make memory estimation for matrices generated during Hartree-Fock computations.
DLES imports PySCF to systematically carry out restricted Hartree-Fock computations.
DL applications are not implemented yet. Our aim is learning the electronic structure of molecules.