Utilities and Codes

Name

Developer

URL

Very Brief Description

Phonopy 

Kyoto Univ., Japan
(Atsushi Togo
)

https://atztogo.github.io/phonopy/

open source package for phonon calculations at harmonic and quasi-harmonic levels

Open Visualization

Tool 

Darmstadt University of Technology, Germany
(Alexander Stukowski
)

https://www.ovito.org/

a scientific visualization and analysis software for atomistic simulation data

Highcharts

Highsoft, Norway

http://www.highcharts.com/

Interactive charts on Web

Google Charts

Google, USA

https://developers.google.com/chart

Powerful easy-to-use interactive charts and data tools, for the generation of embedded charts in web pages

OpenPlaG

https://rechneronline.de/openPlaG

PHP-based function graph plotter for the use on websites

Recursive Porous Agent Simulation Toolkit

(Repast)

University of Chicago, USA

(D. Sallch, N. Collier, T. Howe, M. North etc)

https://repast.github.io

Family of advanced, free, and open source agent-based modeling and simulation platforms

SageMath

http://www.sagemath.org

Open source numerical analysis software with web-interface, based on the Python programming language

 European Theoretical Spectroscopy Facility

 ETSF Consortium
(Dr. Silvana Botti)

 http://www.etsf.eu

A knowledge center for theoretical spectroscopy carrying out state-of-the-art research on theoretical and computational methods for studying electronic and optical properties of materials. 

Materials Simulation Toolkit
(MAST)

U. Wisconsin-Madison
(angsten@berkeley.edu)

 http://pythonhosted.org/MAST/0_0_introduction.html

Automatic workflow manager and post-processing tool. Mainly focus on diffusion and defect workflows using DFT (VASP)

QMPY

Northwestern Univ.
(Chris Wolverton)

http://oqmd.org/static/docs/index.html

HF-DFT framework source codes used for building OQMD.ORG

  Python Materials Discovery Framework
(PyChemia)

 West Virginia Univ.
(Aldo H. Romero)

http://github.com/MaterialsDiscovery/PyChemia

http://pychemia.readthedocs.io/en/latest/

Python library for materials structure search, materials discovery, and data mining. Support VASP, ABINIT, Octopus, DFTB+, Fireball

  Plot Digitizer

 

http://plotdigitizer.sourceforge.net/

Java program used to digitize scanned plots of functional data.

  Data Thief

 

http://datathief.org/

Program to extract data points from a graph [pdf]

  Gephi

 Gephi.org

https://gephi.org/

Visualization and exploration software for all kinds of graphs and networks [pdf]

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