test set analysis codes

simulate raman spectrum using the Born effective charges method.

SpacePick: A Spatial Subset Selector A Python library for picking the perfect subset of points from 2D/3D datasets with closest pick first, farthest pick first, and linear algorithms. This implemen…

predict dZ/dE using e3nn

predict born effective charges using e3nn

private modules for PES exploration

Monochalcogen polarization experiment

Cell creation and analysis tools for monochalcogens

Create monochalcogen test set for evaluating FF performance

helper codes for loading, split, writing training, validation, test sets

scientific computing codes written in c++ as instructed by Okan Koeksal

shift both atomic positions and volume data consistently along the voxel grid

Given percent density and a cube file, return an appropriate iso-value for visualizing that much density.

{Incomplete} goal: calculate spin decoherence in given geometry through spin diffusion model.