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delton137

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

mmltoolkit

Molecular machine learning toolkit

Python

PhononSED

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

Fortran

spectrumfitter

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

Python

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.

MATLAB

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

Fortran

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

MATLAB

PIMD-F90

Fortran

LSTM_time_series_extrapolation

Jupyter Notebook

delton137.github.io

Dan Elton's website source

HTML

python_tests

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

Jupyter Notebook

delton137/Machine-Learning-Energetic-Molecules-Notebooks

delton137

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