Crystal Migration Barriers
Optimize an atom-mapped periodic minimum-energy path using climbing-image NEB.
Overview
Optimize an atom-mapped periodic minimum-energy path using climbing-image NEB. MatterSim conservative potential; up to 128 atoms per endpoint. Endpoints must have identical cells, species, and atom ordering. Relax endpoints using the same potential before submission; cell and atom mapping must remain consistent. Initial interpolation uses minimum-image displacements. Barriers are modeled potential-energy differences, without entropy, tunneling, charge-state, or attempt-frequency contributions. The returned convergence flag must be checked.
Run Crystal Migration Barriers on Neurosnap
The Crystal Migration Barriers online webserver allows anybody with a Neurosnap account to run and access Crystal Migration Barriers, 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
- Optimize an atom-mapped periodic minimum-energy path using climbing-image NEB.
- 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 Migration Barriers 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 Migration Barriers in publications or research outputs.
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https://doi.org/10.1063/1.1329672 |
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https://docs.ase-lib.org/ |
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https://github.com/microsoft/mattersim |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |