In this paper, an R package was used to improve the reproducibility of the analyses. Therefore, it would be good to know to what extent this works. The R package includes the following analyses: (1) data trimming and preparation, (2) descriptive statistics, (3) reliability and correlations, (4) t-tests and Bayesian t-tests, (5) latent-change models (structural equation modeling approach), and (6) multiverse analyses. Furthermore, all deidentified data, experiment codes, research materials, and results are publicly accessible on the Open Science Framework (OSF) at https://osf.io/ngfxv. The study’s design and the analyses were pre-registered on OSF. The preregistration can be accessed at https://osf.io/ tywu7.
This paper presents a fine example of high-throughput computational materials screening studies, mainly focusing on the carbon nanoclusters of different sizes. In the paper, a set of diverse empirical and machine-learned interatomic potentials, which are commonly used to simulate carbonaceous materials, is benchmarked against the higher-level density functional theory (DFT) data, using a range of diverse structural features as the comparison criteria. Trying to reproduce the data presented here (even if you only consider a subset of the interaction potentials) will help you devise an understanding as to how you could approach a high-throughput structure prediction problem. Even though we concentrate here on isolated/finite nanoclusters, AIRSS (and other similar approaches like USPEX, CALYPSO, GMIN, etc.,) can also be used to predict crystal structures of different class of materials with applications in energy storage, catalysis, hydrogen storage, and so on.
