4 projects
allomorph
Toolkit for generating monometallic to trimetallic nanoparticle structural datasets for machine learning.
qmmd
Python toolset to facilitate QM calculation and MD simulation of biomolecular systems involving both small molecules and large biomolecules.
sphractal
Package to estimate fractal dimension of 3D surfaces formed from overlapping spheres via box-counting algorithm.
iteraa
A package to conduct accelerated archetypal analysis with an iterative approach.
