Crystal Defect Builder
Build vacancies, substitutions, and specified interstitial supercells.
Overview
Build vacancies, substitutions, and specified interstitial supercells. Up to 128 input atoms, 512 supercell atoms and 32 enumerated sites. Interstitial positions are supplied, not automatically discovered. Outputs are unrelaxed structural candidates with atom counts and source-site indices. Defect charge states, formation energies, chemical potentials, and finite-size corrections are not calculated.
Run Crystal Defect Builder on Neurosnap
The Crystal Defect Builder online webserver allows anybody with a Neurosnap account to run and access Crystal Defect Builder, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Build vacancies, substitutions, and specified interstitial supercells.
- Scientific results with explicit units and interpretation limits.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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| Runtime 90th Percentile | loading... |
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API Request
Access Crystal Defect Builder using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using Crystal Defect Builder in publications or research outputs.
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https://doi.org/10.1016/j.commatsci.2012.10.028 |
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https://github.com/materialsproject/pymatgen |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |