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100-days-of-ml-code

100 Days of ML Coding

2019_workshop

2020_webinar

329

Lecture Notes for Undergraduate Computational Physics Course

aces

A wrapper for many computational codes of thermal conductivity

atomiccontributions

Vizualisation of Atomic Contributions to Phonon Modes

audio-spectrum-analyzer-in-python

A series of Jupyter notebooks and python files which stream audio from a microphone using pyaudio, then processes it.

bandstructureplots

Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.

bandup

BandUP: Band Unfolding code for Plane-wave based calculations

bapt

Band alignment plotting tool

calc-vacf-from-lammps

Calculates the velocity autocorrelation function from a LAMMPS dump file

cm-md

Molecular dynamics code. assignment in Computational methods in materials science. In Fortran and Python.

computationalphysics

For best reading of the website use

computationalphysics300

computational physics class taught at UNLV (Phys300)

contact-angle

Matlab codes to calculate solid-liquid contact angle from Molecular Dynamics simulations

cs205_spring2020

ab initio phonon calculation 2D material

data

Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

dataanalysis

《跟老齐学Python系列》图书之《数据分析》www.itdiffer.com

dcdfort

Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS

dft-exercises

DENSITY FUNCTIONAL THEORY EXERCISES

doing-physics-with-matlab

dos-calc

Calculation of translational, rotational and vibrational density of states

dynamical-matrix-matlab

A 200-line MATLAB code for calculating the dynamical matrix using the Tersoff potential

dynaphopy

Phonon Analysis from Molecular Dynamics Data

encodeventor

Files used in tutorials

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

fft-python

FFT Examples in Python

fold2bloch-vasp

Unfolding the band structure of a supercell obtained with VASP

fys4460

Disordered Systems and Percolation

gmx_tutorials_livecoms

LiveCoMS GROMACS Tutorials Paper