[HTP-Tools] cif2x ver.1.0.0 has been released

In recent years, the use of machine learning for predicting material properties and designing substances (known as materials informatics) has gained considerable attention. The accuracy of machine learning depends heavily on the preparation of appropriate training data. Therefore, the development of tools and environments for the rapid generation of training data is expected to contribute significantly to the advancement of research in materials informatics.

Cif2x is a tool that generates input files for first-principles calculations from cif files. It constructs parts that vary depending on the type of material and computational conditions from crystal structure data, using input parameters as a template. It is capable of generating multiple input files tailored to specific computational conditions. Currently, it supports VASP, Quantum ESPRESSO, OpenMX, and AkaiKKR. For more information on version 1.0.0, please see Release Note.