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SSSP protocols

This repository contains an interactive notebook with plots of convergence tests performed in the SSSP protocols paper [1]. They can be visualized locally by either running the notebook with Jupyter or with directly with Voila.

[1] G. M. Nascimento, F. J. dos Santos, M. Bercx, D. Grassano, G. Pizzi, N. Marzari. “Accurate and Efficient Protocols for High-Throughput First-Principles Materials Science”. [Manuscript in preparation].

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An online interactive viewer to explore the convergence of DFT calculations w.r.t. k-points and smearing

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