Projects

Scientific Software

Updated 6 months ago

UglyMol: a WebGL macromolecular viewer focused on the electron density - Published in JOSS (2017)

ccp4 crystallography electron-density macromolecular-crystallography molecular-graphics webgl

Scientific Software · Peer-reviewed

Scientific Software

Updated 6 months ago

EDP: a program for projecting electron densities from VASP onto planes - Published in JOSS (2023)

color-scheme density electron-density vasp visualization

Scientific Software · Peer-reviewed

Updated 6 months ago

Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python

crystallography descriptor descriptor-learning electron-density hirshfeld-surface isosurface machine-learning-library promolecule

Updated 6 months ago

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

atoms-in-molecules computational-chemistry conceptual-dft cuda electron-density gpu python qtaim quantum quantum-chemistry theoretical-chemistry

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