INSPIRED: Inelastic Neutron Scattering Prediction for Instantaneous Results and Experimental Design

INSPIRED is a graphic user interface (GUI) that performs rapid prediction and calculation of phonons and inelastic neutron scattering (INS) spectra. It consists of three modules. The "Predictor" module uses a symmetry-aware neural network (coupled with an autoencoder) [1-3] to perform direct prediction of total/partial phonon density of states and powder 1D/2D INS spectra from a given structure. The "DFT database" module uses pre-calculated force constants from density functional theory (DFT) [4] to perform INS simulations for single crystals and powders (for the crystals available in the database). The "MLFF" module uses pre-trained universal force fields [8-12] to perform structural optimization, phonon calculation, and INS simulations for single crystals and powders for any given crystal. The predicted/calculated results are saved in CSV files and can be visualized with the GUI. INSPIRED is developed to be a convenient tool for INS experimental planning, steering, and quick data analysis.

This repository contains two files as an update to the previous version:

1. A tarball file (dftdb.tar.gz) containing the DFT database (currently with 12734 crystals)

2. A VirtualBox appliance file (inspired_vm.ova) to run INSPIRED as a virtual machine.

The ML model file (model.tar.gz) remains the same and can be obtained from the previous version.

Instructions on how to use these files, as well as the rest part of the software, can be found on the GitHub page.