Supporting data for manuscript "Accelerating GW calculations through machine learned dielectric matrices"

* inputsperturbed contains the input files used for the perturbed structures.
* inputsunperturbed contains the input files used for the unperturbed structures.
* 1CDDRFs_train contains the 1-C DDRFs of the perturbed structures used for training the model.
* The descriptors archives contain the descriptors used for Silicon and Hydrogen atoms
* The structures archives contain the XYZ files of the perturbed and unperturbed structures.
* QPDATA contains the calculated quasiparticle energies. The files ending in eqp1 were used.

The input files are structures as follows:
SCF calculations end in .scf. These were used with Quantum Espresso.
NSCF calculations end in .nscf. These were used with Quantum Espresso.
.qe2bgw files are used to convert the Quantum Espresso output to the required BerkeleyGW input. These are used with qe2bgw.x which is part of Quantum Espresso.
.epsilon files are used with the BerkeleyGW epsilon.x binary.
.sigma files are used with the BerkeleyGW sigma.x binary.

For descriptors, access the "desc" dataset inside the HDF5 files. 
To obtain Silicon descriptors, load the files in descriptors_Si_train, access the first N_Si rows of the matrix contained dataset.
To obtain Hydrogen descriptors, load the files in descriptors_H_train, access the last N_H rows of the matrix contained in the dataset.

For 1C-DDRFs access "chimat" and "chimatH" datasets inside the hdf5 files for silicon and hydrogen 1C-DDRFs respectively.