Pradip Si's repositories
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
mlreview_notebooks
Jupyter notebooks for "A high-bias, low-variance introduction to Machine Learning for physicists"
visualization
Visualization Tools
dft-book-espresso
New version of dft-book for Quantum Espresso
ase-espresso
ase interface for Quantum Espresso
python_scripting_cms
Python Data and Scripting course for computational chemists
HLDA
HLDA repository for PLUMED-NEST
basic_simulation_training
A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.
CompPhysicsNotebooks
Jupyter Python Notebooks of "Computational Physics", Landau, Paez, Bordeianu
smtms
This is a collection of answers to a SM book Statistical Mechanics Theory and Molecular simulation written by Mark E. Tuckerman. Lecture notes can be added too.
toolbox
a collection of standalone codes for research