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layerdos

machine-learning-for-materials-book

macrodensity

Analyse electron density & potential grids using Python

mapbbr3-phonons

Animations of phonon modes associated with the paper "Low frequency vibrations and highly disordered molecules: The importance of entropy for phase stability in the hybrid perovskite [CH$_3$NH$_3$]PbBr$_3$, revealed by inelastic neutron scattering and \textit{ab initio} lattice dynamics"

mdig

A beautiful, simple, clean, and responsive Jekyll theme for academics

minimal-docs

ml-training-resources

mofdos

mrs-2017-poster

msdnet

Python implementation of the Mixed-Scale Dense Convolutional Neural Network

phonopy2climax

Converts the output in the Phonopy mesh.conf file to input for a-climax, for calculating inelastic neutron scattering spectra

potentialplots

pydoslayer

Python script for plotting VASP DOS layer by layer.

qho-example

An example of the quantum harmonic oscillator for the Advanced Nanocomposites course

reading-ml-chemistry

setupkpoints

Uses the SeeKpath program and the ASE package to generate standardised sets of special points and paths between them for any given crystal structure.

skipatom

Distributed representations of atoms, inspired by the Skip-gram model

slmetools

Tools required to calculate the SLME of materials

smact

sodom

Surface Optimisation for Deposition on Materials

speechbrain

A PyTorch-based Speech Toolkit

splitxdatcar

Splitting VASP tajectory XDATCAR to multiple POSCARs at as many points as required.

spoon-knife

This repo is for demonstration purposes only.

super_tomo_py

Code related to the `Artificial intelligence for reconstruction and super-resolution of chemical tomography` project

tensorialanalysis

tersoff_lammps

Spreadsheet for generating 3 component Tersoff potential input for Lammps

urf-2015

vasp-elastic

Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities

vasp-pv

A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation

vasp-surface-builder

Building surface slabs for VASP