Materials Simulation Platforms




Very Brief Description

Automated Interactive Infrastructure and Database for Computational Science


EPFL, Switzerland

(Nicola Marzari)

Scalable informatics ingrastructure to manage, preserve and disseminate the simulations, data and workflows [pdf]

Automatic Flow of Materials Discovery


Duke University, USA
(Stefano Curtarolo)

Software for high-throughput calculations of materials proeprties

Thermoelectrics Design Lab
(TEDesign LAB)

Colorado School of Mines, UC, Northwestern U. USA

(Eric Toberer)

DB of computational and experimental properties of thermoelectrical materials + informatics tools [pdf]

Semiconductor Factory Simulator


Fraunhofer IMS, Germany

(Holger Vogt)

automation toolkit for scientific simulation and data processing workflows for semiconductor

Atomic Simulation Environment


Technical University of Denmark, Denmark
(Karsten Jacobsen)

a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations

Cyberinfrastructure for Atomistic Materials Science


Univ. Florida

(S. Sinnott)

Forum for disseminating new atomistic scale methodologies, educating non-experts and the next generation of computational materials scientists, and serving as a bridge between the atomistic and complementary (electronic structure, mesoscale) modeling communities.

ESTEST Project Page

UC Davis, USA

(Francois Gygi)

to facilitate the verification and comparison of Electronic Structure codes like Qbox, Quantum Espresso, Siesta, ABINIT, and The Exciting Code.

DoE Exascale Co-Design Center for materials in Extreme Environments



(Tim Germann)

to establish the interrelationships between hardware, middleware (software stack), programming models and algorithms to enable a productive exascale environment for multiphysics simulations of materials in extreme mechanical and radiation environments.


Network for Computational Nanotechnology, Purdue Univ. USA
(Mark Lundstrom)

A resource for nanoscience and nanotechnology

Center for Hierarchical Materials Design


Northwestern Univ.

NIST sponsored Center for Hierarchical Materials Design

Predictive Integrated Structural Materials Simulation


Univ. Michigan

DOE Software Innovation Center

(John Allison)

To establish a unique scientific platform that will enable accelerated predictive materials science for structural metals, by combining efforts of experiemtnal and computational researchers.

Materials Implementation, Data, Analysis



(Meijie Tang)

webpage yet to open (2016.2)

General Introduction

easy-to-use and comprehensive common source for material properties including both experimental data and models and their parameters.

Virtual Materials Lab

TU Delft, the Netherland

(Barend Thijsse)


To develop new materials through virtual reality, that is through computer simulations

Materials Virtual Lab

UC San Diego, USA

(Shyue Ping Ong) 

Development of state-of-the-art software frameworks for materials analysis and performing high-throughput first principles computation.
Python Materials Genomics , Pymatgen-db, Custdian, Fireworks

GNU Octave

University of Wisconsin-Madison

(James B. Rawlings)

University of Texas

(John G. Ekerdt)

Octave is a high-level language, primarily intended for numerical computations. Octave has extensive tools for solving common numerical linear algebra problems, finding the roots of nonlinear equations, integrating ordinary functions, manipulating polynomials, and integrating ordinary differential equations. MATLAB compatible opensource software.