Maxwell C. Venetos's Projects
atomate is a powerful software for computational materials science and contains pre-built workflows.
A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).
A toolbox for simulating NMR spectra.
A plotly-dash user interface for mrsimulator.
A library for NMR crystallography refinements to solids
My personal website
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.