This paper is fully reproducible; we provide the protocol that the different modelers used, the data produced from these models, the observed data, and the code to run the analysis that led to the results of the paper, figures, and text. I have not come across any other paper in forestry that is as fully reproducible as our paper, so it might also be a rare example in this field and hopefully a motivation to others to do so. Please notice that we do not provide the models that were used to run the simulations, as these are the results used (or data collection), but we do provide the data resulting from these simulations.
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.
The current code is written in Torch, which is no longer actively maintained. Since deep learning in nanophotonics is an area of active interest (e.g. for the design of new metamaterials), it is important to update the code to use a more modern deep learning library such as tensorflow/keras
I tried hard to make this paper as reproducible as possible, but as techniques and dependencies become more complex, it is hard to make it 100% clear. Any form of feedback is more than welcome.
