During the publishing of an article, the reviewers have asked me for the complete data file, my calculation information, and the example simulation input file. I have no experience with this. What should I do?
Providing the example simulation input file for Materials Studio is essential for reproducibility and transparency in scientific research. Here's a step-by-step guide on how to do it:
1. **Identify the Input File**: Locate the input file you used for your simulation in Materials Studio. Typically, these files have extensions like `.xsd`, `.inp`, or `.castep`.
2. **Document the Input Parameters**: Create a document or a section within your article where you list all the input parameters used in your simulation. Include details such as atomic coordinates, lattice parameters, simulation conditions, and any other relevant settings.
3. **Prepare the Input File**: Before sharing the input file, ensure that it doesn't contain any sensitive information or proprietary data. Remove any sections that are not relevant to the simulation you're presenting.
4. **Provide Instructions**: Write clear instructions for how to use the input file. Explain any special considerations or dependencies required for running the simulation.
5. **Include in Supplementary Material**: When submitting your article, include the input file as part of the supplementary material. Make sure it's clearly labeled and easily accessible to reviewers and readers.
6. **Version Control**: If your simulation involves multiple steps or iterations, consider providing multiple versions of the input file to demonstrate the progression of your research.
7. **Check with Journal Guidelines**: Some journals may have specific requirements for sharing simulation input files. Make sure to check their guidelines and comply with any formatting or submission instructions they provide.
8. **Open Data Repositories**: Consider depositing your input files in open data repositories or platforms like Figshare, Zenodo, or your institution's repository. This ensures long-term accessibility and helps other researchers validate your results.
9. **Collaborate with Experts**: If you're unsure about preparing the input file, seek assistance from colleagues or experts familiar with Materials Studio or computational materials science. They can provide valuable insights and ensure the accuracy and completeness of your input file.
By following these steps, you can effectively provide the example simulation input file for Materials Studio and address the reviewers' request in your article submission.
Dear Lavoisier Junior Wah Kenounouh,
Thank you very much for taking the time to answer my question.
It was very comprehensive and useful.
Best regards!
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