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Getting started

The best way to learn about HQS Spectrum Tools is to go through our example notebooks. You can find information on how to download and run the examples in the local usage section of our HQStage documentation. Alternatively you can take a look at the executed notebooks in the hqstage-examples public github repository.

The following notebooks provide brief introductions to the software if you are new to it.

  • 1_getting_started: Introduces the main routines of HQS Spectrum Tools. These are mostly automated and include all you need to simulate NMR spectra.

  • 2_hqs_nmr_parameters_introduction: Introduces the hqs-nmr-parameters database and shows how to retrieve the spin Hamiltonian in struqture format for the available molecules.

Further examples

For a more detailed introduction into HQS Spectrum tools, the following advanced example notebooks are available:

  • 3_customization: Explains customization options, e.g., to decrease runtime or improve resolution by discussing the solver strategies employed. This includes the clustering approach and the frequency-based implementation.

  • 4_hqs_nmr_parameters_in_detail: A detailed overview of the functionalities of hqs-nmr-parameters as well as the available datasets.

  • 5_plot_spectra_hqsnmr_exp: Demonstrates how to compare the calculated spectra to experimental results.

  • 6_high_symmetry_molecules: Details the special case of a highly symmetric, strongly coupled molecule where the clustering approach fails and how to obtain the correct result.

Using struqture and the solver backend

In case you want to try out your own approximation schemes or customize the solver backend, check out the following examples:

  • 7_spectrum_from_struqture_hamiltonian: Elaborates on how to interface with the solver backend given an NMR spin Hamiltonian in struqture format and how to use the spin-dependent clustering approach.

  • 8_spin_lattice_models: Showcases how to extend the provided functionality to spin lattice models.

  • 9_user_defined_solver: Allows to add a custom solver to the framework provided by HQS Spectrum Tools.

  • 10_nmr_using_struqture_and_qiskit: Example on how to calculate an NMR spectrum on a quantum computer using struqture and qiskit.