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.
Systematically improvable machine learning potentials could have a significant impact on the range of properties that can be modelled, but the toolchain associated with using them presents a barrier to entry for new users. Attempting to reproduce some of our results will help us improve the accessibility of the approach.
Popular descriptors for machine learning potentials such as the Behler-Parinello atom centred symmetry functions (ACSF) or the Smooth Overlap of Interatomic Potentials (SOAP) are widely used but so far not much attention has been paid to optimising how many descriptor components need to be included to give good results.
Because: - Two fellow PhDs working on different topics have been able to reproduce some figures by following the README instructions and I hope this extends to other people - I've tried to incorporate as many of the best practices as possible to make my code and data open and accessible - I've tried to make sure that my data is exactly reproducible with the specified random seed strategy - the paper suggests a method that should be useful to other researchers in my field, which is not useful unless my results are reproducible
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.
The original data took quite a while to produce for a previous paper, but for this paper, all tables and figures should be exactly reproducible by simply running the jupyter notebook.