Quantum software interfaced with crystal-structure databases: tools, results and perspectives

Version 2.0 of Toth's Materials Toolkit runs under Windows and prepares ASCII input files for popular ab initio packages such as ABINIT, VASPetc. Those packages, obtainable from their respective developers, may run in desktop or supercomputer setups with Linux or Windows operating systems. The Toolkit input is taken at will from a direct plug into CRYSTMET, with 93000 crystal‐structure entries for metals and inorganic compounds, from CIF files of public‐domain crystal‐structure databases, or cut‐and‐paste from electronic journals followed by minimal free‐format editing. The collection of fully general and highly graphical tools grouped on two command screens operates on the structure description stored in an editable ASCII screen. After the model has been searched, modified and evaluated in a few keystrokes with the above tools, its ASCII input files for a selection of ab initio packages are produced by selecting the meaningful flags and run options on a dialog. The tedious structure manipulation or decomposition into multiple simulations is performed in the background. Execution is followed by production of a plain‐English job report. Four examples among the numerous possible applications of the Toolkit illustrate the fact that daunting topics, like the symmetry of chlorapatite, the voids and channels in the hydrogen‐storage material EuNi5, the energy per unit area of the contact plane for spinel twin in diamond, and the hardness of lonsdaleite versus diamond, are amenable to processing by materials scientists more versed in experiment than theory. The manual with tutorials and availability information can be found at http://www.tothcanada.com/toolkit/.