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harrietobrien/README.md

Hi there 💚

profile for harriet at Stack Overflow, Q&A for professional and enthusiast programmers
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Genarris 2.0: A random structure generator for molecular crystals ➜ Program Files DOI
Genarris 2.0 is a highly distributed molecular crystal structure prediction package written in Python/C featuring workflows that combine first principles simulations with machine learning. The program employs the following external routines and libraries: Spglib, ASE, pymatgen, SciPy, mpi4py, scikit-learn, PyTorch, FHI-aims.

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