Crystal Preparation & Analysis
Analyze symmetry, compare structures, standardize cells, and create supercells.
Overview
Analyze symmetry, compare structures, standardize cells, and create supercells. Up to 512 expanded atoms. Comparison uses geometric matching with lattice scaling and does not establish equal energies. Standardization can reorder sites; sites.csv documents output indices.
Run Crystal Preparation & Analysis on Neurosnap
The Crystal Preparation & Analysis online webserver allows anybody with a Neurosnap account to run and access Crystal Preparation & Analysis, 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
- Analyze symmetry, compare structures, standardize cells, and create 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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API Request
Access Crystal Preparation & Analysis 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 Preparation & Analysis 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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https://github.com/spglib/spglib |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |