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.
There are many applications to multi-MeV X-rays. Their penetrative properties make them good for scanning dense objects for industry, and their ionising properties can destroy tumours in radiotherapy. They are also around the energy of nuclear transitions, so they can trigger nuclear reactions to break down nuclear waste into medical isotopes, or to reveal smuggled nuclear-materials for port security. Laser-driven X-ray generation offers a compact and efficient way to create a bright source of X-rays, without having to construct a large synchrotron. To fully utilise this capability, work on optimising the target design and understanding the underlying X-ray mechanisms are essential. The hybrid-PIC code is in a unique position to model the full interaction, so its ease-of-use and reproducibility are crucial for this field to develop.
In theory, reproducing this paper should only require a clone of a public Git repository, and the execution of a Makefile (detailed in the README of the paper repository at https://github.com/psychoinformatics-de/paper-remodnav). We've set up our paper to be dynamically generated, retrieving and installing the relevant data and software automatically, and we've even created a tutorial about it, so that others can reuse the same setup for their work. Nevertheless, we've for example never tried it out across different operating systems - who knows whether it works on Windows? We'd love to share the tips and tricks we found to work, and even more love feedback on how to improve this further.
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
If all went right, the analysis should be fully reproducible without the need to make any adjustments. The paper aims to find optimal locations for new parkruns, but we were not 100% sure how 'optimal' should be defined. We provide a few examples, but the code was meant to be flexible enough to allow potential decision makers to specify their own, alternative objectives. The spatial data set is also quite interesting and fun to play around with. Cave: The full analysis takes a while to run (~30+ min) and might require >= 8gb ram.