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6 search results found

pyiron - an integrated development environment (IDE) for computational materials science.

Espresso ⭐ 77

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

Pyiron_atomistics ⭐ 31

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

Dft_pib_code ⭐ 26

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

Pseudopotential Studio

Python Processing Tool for Vasp Ipnut/Output

Protodeboronation Prediction ⭐ 5

Algorithmic prediction of protodeboronation rate with pH (published!)

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