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Datasets Generator

This repository containing the source code for generating quantum datasets.

The underlying data generation pipelines can be used after installing the above as a quantum_datasets module as

git clone https://github.com/PennyLaneAI/DatasetsSource
cd DatasetsSource
pip install .

Once, the module is installed, one may use the generation methods - qchem_data_generate and qspin_data_generate for generating datasets for Quantum Chemistry and Quantum Many-body Physics as shown below:

Code Snippets

For quantum chemistry, you will have to provide it the path for the XYZ files. We use a modified version of the standard XYZ files, which can be found in the xyzfiles folder for reference.

import quantum_datasets as qd
qd.qchem_data_generate("xyzfiles/q.1-1/schm-1/h2.xyz")

The qchem_data_generate method accepts the following arguments:

  1. xyz_path (str): absolute path to the xyz file containing basic information regarding the molecule
  2. basis (str): basis set (STO-3G, 6-31G or CCVPDZ) used for building the molecule and the electronic hamiltonian
  3. bondlenths (list): list of additional bondlengths used for data generation using the geometry in geom_struct
  4. use_bond_struct (bool): whether to use bondlengths of interest in bond_struct for PES generation
  5. folder_path (str): absolute path for storing the generated data files

For the quantum spin systems, we have to provide the name of the spin systems (for example: "Ising", "Heisenberg", "FermiHubbard" or "BoseHubbard"), and the periodicity and layout of the lattice.

import quantum_datasets as qd
qd.qspin_data_generate("Ising", periodicity=True, layout=(1, 4), num_systems=1000)

The qspin_data_generate method accepts the following arguments:

  1. sysname (str): type of spin model ("Ising", "Heisenberg", "FermiHubbard", "BoseHubbard") for which data has to be generated
  2. periodicity (bool): whether the lattice for the spin model is closed or open
  3. layout (list/tuple): layout for the lattice of the spin model. For example - (1, 8) or (2, 2)
  4. num_systems (int): number of spins systems generated by varying the model parameters
  5. folder_path (str): absolute path for storing the generated data files

Datasets

All the datasets will be generated and written under the datasets folder with distinct subfolders for qchem and qspin.