In the middle of the COVID-19 pandemic, this paper provided important evidence regarding the effect of misinformation on vaccination intent. Its analyses and conclusions were extremely important for decision makers. Therefore, it is also important that the analyses are reproducible.
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.
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 paper describes pyKNEEr, a python package for open and reproducible research on femoral knee cartilage using Jupyter notebooks as a user interface. I created this paper with the specific intent to make both the workflows it describes and the paper itself open and reproducible, following guidelines from authorities in the field. Therefore, two things in the paper can be reproduced: 1) workflow results: Table 2 contains links to all the Jupyter notebooks used to calculate the results. Computations are long and might require a server, so if you want to run them locally, I recommend using only 2 or 3 images as inputs for the computations. Also, the paper should be sufficient, but if you need further introductory info, there are a documentation website: https://sbonaretti.github.io/pyKNEEr/ and a "how to" video: https://youtu.be/7WPf5KFtYi8 2) paper graphs: In the captions of figures 1, 4, and 5 you can find links to data repository, code (a Jupyter notebook), and the computational environment (binder) to fully reproduce the graph. These computations can be easily run locally and require a few seconds. All Jupyter notebooks automatically download data from Zenodo and provide dependencies, which should make reproducibility easier.
