The quantum chemical search for novel materials and the issue of data processing: The InfoMol project

Abstract

In the search for novel materials, quantum chemical modeling and simulation has taken an important role. Molecular properties are computed on the basis of first-principles methods and screened against pre-defined criteria. Alternatively, the results of these computations are used as source data to enhance the predictions of data-centric models. Whichever modeling strategy is being applied, dataintense steps are involved in the process. One key bottleneck in this regard is the lack of availability of machine-readable output for virtually all quantum chemistry codes. The results of computations need to be extracted manually or using scripts and parsers, instead of directly being written out in machinereadable format to be imported into a database for archival, analysis and exchange. We present two solutions implemented in two selected examples, the TURBOMOLE and PSI4 program packages. Next to the standard output, both codes generate Extensible Markup Language (XML) output files, but in two different ways. The generation of machine-readable output in a structured format can easily be implemented, and, as long as the data can be transformed, the choice of data format is secondary. The concept is illustrated for two different use cases from method benchmarking and drug design. A third illustration addresses the definition of a data processing and exchange protocol for screening libraries of light-harvesting compounds.

Exploring Machine Learning Tools for the Prediction of the Stability of New Togni-type Reagents

“…The computations were performed with Gaussian [14] and a special version of TURBOMOLE [15] generating output in eXtensible Markup Language (XML) for import into a database. [16] The output includes energy and geometry information, charges and multipoles as well as data items from the natural bond orbital (NBO) analysis, [17] in particular hypervalent contributions and shared electron numbers ('overlap populations') in the 3-center bond.…”

Solar Cell Materials by Design: Hybrid Pyroxene Corner‐Sharing VO4 Tetrahedral Chains

“…[10,11] Accordingly,avery large set of organic, inorganic,a nd hybrid semiconductors has been utilized to develop solar cells. [12][13][14][15][16] This direction is one of the main trends in the modern materials science and engineering and at present there is an enormousc omputational materiald iscovery effort worldwide. Nowadays computational materials discovery has become av iable alternative way to find and design new materials beforet heir experimental synthesis.…”

“…Nowadays computational materials discovery has become av iable alternative way to find and design new materials beforet heir experimental synthesis. [12][13][14][15][16] This direction is one of the main trends in the modern materials science and engineering and at present there is an enormousc omputational materiald iscovery effort worldwide. [12,13] However,t he field as aw hole is still in its infancy and needs furthers tandardization, databasec onstruction, intelligent database search,a nd experimental validation.…”

“…[12,13] However,t he field as aw hole is still in its infancy and needs furthers tandardization, databasec onstruction, intelligent database search,a nd experimental validation. [14] Recent development in PSC research has allowed us to enlarge massively the materials screening space by considering hybrido rganic-inorganic materials. These compounds were discovered in the late 1990s, [17] since when they have been developed for optoelectronic applications, mostly thanks to the work of Mitzi and co-workers.…”