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surface_classify

https://github.com/felixwodaczek/surface_classify

Science Score: 67.0%

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    CITATION.cff file
    Found CITATION.cff file
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    .zenodo.json file
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    DOI references
    Found 2 DOI reference(s) in README
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    Academic publication links
    Links to: zenodo.org
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    Scientific vocabulary similarity
    Low similarity (5.0%) to scientific vocabulary
Last synced: 6 months ago · JSON representation ·

Repository

Basic Info
  • Host: GitHub
  • Owner: FelixWodaczek
  • Language: Jupyter Notebook
  • Default Branch: main
  • Size: 9.5 MB
Statistics
  • Stars: 2
  • Watchers: 1
  • Forks: 2
  • Open Issues: 0
  • Releases: 1
Created almost 3 years ago · Last pushed over 1 year ago
Metadata Files
Readme Citation

README.md

DOI

Surface Classify

Github repository for classifying the type of surface on CuRh nanoparticles. See py_test for an introductory jupyter script in show_sort_neigh.ipynb. The functions written for the main classification script in slurm_classify.py show full usage of all available classes in py_src/sort_neigh.py.

Example of Usage

A basic process for using some available functionalities is given below. ```Python import sort_neigh

Define a sorter

sorter = sortneigh.NeighbourSort(rcut=3.1, nmax=4, lmax=3, sigma=0.5, gamma_kernel=0.05)

Import a trajectory of a nanoparticle

nanopath = "sometrajectory.lammpstrj" sorter.loadparticle( nano_path, timesteps=100 )

Classify sites of Rh

catcounter = sorter.createlocalstructure( lastn=14, mode="pre_group" )

Save to .txt file

filename = sorter.sortsavecat( filename=savetxtpath, catcounter=catcounter ) ```

Owner

  • Name: Felix Wodaczek
  • Login: FelixWodaczek
  • Kind: user

Master's student at TU Wien, scientific intern at @BingqingCheng Group of Institute of Science and Technology Austria.

Citation (CITATION.cff) 

cff-version: 1.0.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Wodaczek"
  given-names: "Felix"
  orcid: "https://orcid.org/0009-0000-1457-795X"
- family-names: "Bunting"
  given-names: "Rhys John"
- family-names: "Cheng"
  given-names: "Bingqing"
  orcid: "https://orcid.org/0000-0002-3584-9632"
title: "surface_classify"
version: 1.0.0
doi: 10.5281/zenodo.8033810
date-released: 2023-06-13
url: "https://github.com/FelixWodaczek/surface_classify"

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