Author Topic: Assistance Required: Adding a New Potential and Moment Tensor Potential  (Read 294 times)

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Offline Priyadarshini

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Hello everyone,  I would like to know the detailed process for the following:

Adding New Potential from the Literature:
I have come across Vashishta potential in a publication (Ref: P. Vashishta, R.K. Kalia, J.P. Rino, and I. Ebbsjö (1990), "Interaction potential for SiO2: A molecular-dynamics study of structural correlations," Physical Review B, 41(17), 12197-12209. DOI: 10.1103/physrevb.41.12197), which is not a predefined potential set in quantumATK, that aligns well with my system's requirements. However, I am unsure of the exact steps needed to integrate it into QuantumATK even after referring this documentation. https://docs.quantumatk.com/tutorials/combining_potentials/combining_potentials.html
Could anyone please provide a detailed guide on the following aspects?

The required format or file type for custom potentials (e.g., parameter files or scripts).
The directory structure and location where such potentials should be placed.
Instructions for ensuring compatibility with the existing workflows, including any scripts or modules that need to be edited.
Any examples or templates that can serve as a reference for adding potentials from external sources.