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Software and Data

Researchers at ICAMS develop and contribute to the development of materials simulation software. Several of these projects and links to the corresponding websites are shown below.

Repositories
git

ICAMS github

Most of ICAMS‘ software developments can be found in its github repositories.
Databases
Database

Alexandria

Alexandria is an open materials database of more than 5 million density-functional theory calculations for periodic three-, two-, and one-dimensional compounds.

Program Packages
Software

BOPfox

BOPfox is an analytical bond-order potential and tight-binding program. The analytic BOP implementation provides linear scaling of the computation time for energies and forces with the number of atoms.

Software

OpenPhase

OpenPhase is an open-source software project targeted at the phase field simulations of complex scientific problems involving microstructure formation in systems undergoing first order phase transformation.
 
Software

PyMob

PyMob is an open-source software library for assessment of the atomic mobility parameters for CALPHAD-type Kinetic Databases using the raw data which are the experimental tracer diffusion coefficients.

Software

OpenCalphad

OpenCalphad is an open-source code by Bo Sundman, Ursula Kattner and Mauro Palumbo for performing thermodynamic calculations using the Calphad approach. The project was initiated by Suzana G. Fries at ICAMS.