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amorphousstructuregenerator

archerscripts

ase_vasp_bandstructure

Python script incoporating ASE libraries. Take an initial crystal structure and perform the steps outilined in http://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure to get a band plot.

bandaliginingfromdata

bandalignmentbootcamp

bivo4_holevibrations

brillouinzonekpointsvasp

Generate the KPOINTS file for a paths between user selected special points in a given symmetry. Reads in the POSCAR file and then asks for the lattice type (fcc/bcc/hex/tet/ortho) and prints out a kpoints file for your hybrid calculation.)

compchem

conductive-zifs-data

Data and analysis scripts from "Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks"

data-analysis-and-machine-learning-projects

Repository of teaching materials, code, and data for my data analysis and machine learning projects.

dipole

dipolebandbending

dlpoly_eam

For creating mixed componant embedded atom model input files (TABEAM) for DL POLY.

ebook-data-analysis

electroniclatticematch

Heteroepitaxial lattice matching for electronic applications.

elvis-lee.github.io

energynetworkpresentation

explainable-trees

An intro to training a decision tree model for materials band gap predicition and then using TreeExplainer to understand the model predictions.

fitting

fodblog

fodblog.github.io

A very lightweight & responsive theme for Jekyll

gp-net

halideperovskiteptointerfaces

Interface configurations

halideperovskitetilting

A script to automate analysis associated with the paper "The chemical forces underlying octahedral tilting in halide perovskites".

hybridvibrationalentropy

Structures, data and analysis associated with manuscript on vibrational entropy in hybrid perovskites.

interpretable-ml-neutron-spectroscopy

A repository of code associated with the publication _Interpretable, calibrated neural networks for analysis and understanding of neutron spectra_

issueraisingpresentation

keeeto.github.io

A minimal, type-focused Jekyll theme.

kpoints-brillouin

Generate kpoins for sampling Brillouin zones

lammps