There is a numerical benchmark reported in Fig. 4 with absolute runtimes and memory usages that can directly be reproduced with the provided source code. The benchmark was performed on the author's computer, and since numerical performance and parallel scaling can be somewhat hardware-dependent, it would be of interest to see whether a performance that is comparable to the one reported in the paper can be reproduced by others on their own computers in practice. The benchmark simulates a growing tissue from one to 10,000 cells in just ten minutes, so this offers an easy entry point into tissue modeling and simulation. No input data is needed to reproduce the output. The program has no dependencies.
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.
