ChemRxiv | Paper

Brute-force-PDF-modelling

This script provides a brute-force modelling approach to predict the mono-metallic nanoparticle (MMNP) from a Pair Distribution Function (PDF).

Currently the script is limited to MMNPs with up to 200 atoms of the 7 different structure types: Cubic (sc), body-centered cubic (bcc), face-centered cubic (fcc), hexagonal closed packed (hcp), decahedral, icosahedral and octahedral.

1. Brute-force-PDF-modelling
2. Getting started (own computer)
   1. Install requirements
   2. Predict with brute-force approach
3. Author
4. Cite
5. Acknowledgments
6. License

Getting started (own computer)

Follow these step if you want to use the brute-force modelling approach locally on your own computer.

Install requirements

See the install folder.

Predict with brute-force approach

Simply open the script with:

jupyter notebook BruteForce.ipynb

And follow the instructions.

Authors

Andy S. Anker¹
Emil T. S. Kjær¹
Marcus N. Weng¹
Simon J. L. Billinge^{2, 3}
Raghavendra Selvan^{4, 5}
Kirsten M. Ø. Jensen¹

¹ Department of Chemistry and Nano-Science Center, University of Copenhagen, 2100 Copenhagen Ø, Denmark.
² Department of Applied Physics and Applied Mathematics Science, Columbia University, New York, NY 10027, USA.
³ Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973, USA.
⁴ Department of Computer Science, University of Copenhagen, 2100 Copenhagen Ø, Denmark.
⁵ Department of Neuroscience, University of Copenhagen, 2200, Copenhagen N.

Should there be any question, desired improvement or bugs please contact us on GitHub or through email: andy@chem.ku.dk or etsk@chem.ku.dk.

Cite

If you use our code or our results, please consider citing our paper. Thanks in advance!

@article{kjær2022DeepStruc,
title={DeepStruc: Towards structure solution from pair distribution function data using deep generative models},
author={Emil T. S. Kjær, Andy S. Anker, Marcus N. Weng, Simon J. L. Billinge, Raghavendra Selvan, Kirsten M. Ø. Jensen},
year={2022}}

Acknowledgments

Our code is developed based on the the following approach presented in the publication:

@article{Banerjee:lk5048,
author = {Banerjee, Soham and Liu, Chia-Hao and Jensen, Kirsten M. Ø. and Juhás, Pavol and Lee, Jennifer D. and Tofanelli, Marcus and Ackerson, Christopher J. and Murray, Christopher B. and Billinge, Simon J. L.},
title = {Cluster-mining: an approach for determining core structures of metallic nanoparticles from atomic pair distribution function data},
year = {2020}}

License

This project is licensed under the Apache License Version 2.0, January 2004 - see the LICENSE file for details.