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Curating the nanoscale simulations data

Alina Zhidkovskaya and Evgeny Blokhin
Tilde Materials Informatics and Materials Platform for Data Science LLC

Intro

This project deals with the theoretical simulations data from the MPDS. The final aim is to make sure in the highest possible quality of the inputs for machine learning and machine reasoning.

Technical details

The code is based on MPDS API.

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License

MIT

Copyright (c) 2025 Tilde Materials Informatics and Materials Platform for Data Science LLC

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High-throughput ab initio calculations using CRYSTAL and FLEUR based on the MPDS data

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