fhi-aims

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DFT软件编译使用手册. This project aims to learn DFT packages from the start, like FHI-aims, ABACUS, and so on.

An application to automate core level spectroscopy simulations in FHI-aims

A collection of python modules to handle DFT calculations

Automated workflow from the FHI-aims output, generate ML-IP training data

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