The CRYSTAL is an ab initio solid state modeling suite employing the Gaussian basis sets in the LCAO framework. The pycrystal Python utilities are good for: quick logs parsing, getting the maximum information, and presenting it in a systematic machine-readable way preparing and handling the Gaussian LCAO basis sets, based on the EMSL and own CRYSTAL libraries
Scientific research and consulting for materials informatics
ab initio solid state ,
Curator: hujianju@gmail.com