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 three files: 1. A tarball file (dftdb.tar.gz) containing the DFT database (currently with 11979 crystals) 2. A tarball file (model.tar.gz) containing the ML models 3. A VirtualBox appliance file (inspired_vm.ova) to run INSPIRED as a virtual machine. Instructions on how to use these files, as well as the rest part of the software, can be found on the GitHub page.INSPIRED是一款图形用户界面（graphic user interface，GUI），可实现声子与非弹性中子散射（inelastic neutron scattering，INS）谱的快速预测与计算。该工具包含三大模块。‘Predictor’模块采用具备对称性感知能力的神经网络（symmetry-aware neural network），并结合自编码器[1-3]，可直接从给定晶体结构预测总/分态声子态密度，以及粉末样品的一维/二维非弹性中子散射谱。‘DFT数据库’模块依托密度泛函理论（density functional theory，DFT）[4]预计算得到的力常数，可为数据库内已收录的单晶与粉末样品开展非弹性中子散射模拟。‘MLFF（机器学习力场）’模块则使用预训练的通用力场[8-12]，可对任意给定晶体的单晶与粉末样品开展结构优化、声子计算以及非弹性中子散射模拟。预测与计算得到的结果将保存为CSV文件，且可通过该图形界面进行可视化。开发INSPIRED旨在为非弹性中子散射实验的规划、调控与快速数据分析提供便捷工具。 本代码仓库包含三类文件： 1. 一个压缩包文件（dftdb.tar.gz），内含DFT数据库（当前收录11979种晶体） 2. 一个压缩包文件（model.tar.gz），内含机器学习模型 3. 一个VirtualBox虚拟设备文件（inspired_vm.ova），可通过虚拟机方式运行INSPIRED软件。 上述文件的使用方法，以及该软件的其余操作指南，均可在GitHub页面查阅。