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marisayu's Projects

catlearn icon catlearn

A machine learning environment for atomic-scale modeling in surface science and catalysis.

dftbplus icon dftbplus

DFTB+ general package for performing fast atomistic simulations

dpgen icon dpgen

The deep potential generator

games icon games

Some games created by python code.

matgenb icon matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

pyband icon pyband

band plot using python matplotlib

pymatgen icon pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

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