delton137/PhononSED

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Created over 7 years ago
Updated over 4 years ago

delton137/PhononSED

delton137

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Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors

mmltoolkit

Molecular machine learning toolkit

Machine-Learning-Energetic-Molecules-Notebooks

Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energetic materials"

Jupyter Notebook

spectrumfitter

Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions

epskw

Molecular dynamics trajectory analysis code to calculate the nonlocal longitudinal and transverse dielectric susceptibilities [chi(k, omega)], dielectric function [eps(k, omega)] and distance dependent decompositions.

RDF

code to compute radial distribution functions (RDFs) as well as a variety of 1D and 2D angular correlation functions for water. It can read .xyz and .xtc. To compile you need the xtc library libxdrf.a

epsilon_omega

MATLAB scripts to calculate correlation function from dipole moment vs time data, calculate frequency dependent dielectric function and produce a bunch of plots

PIMD-F90

LSTM_time_series_extrapolation

Jupyter Notebook

delton137.github.io

Dan Elton's website source

python_tests

collection of random didactic python scripts, some of which compare the performance of different algorithms

Jupyter Notebook