Method and software development constitutes a key part of our research work. Many of our projects are hosted on gitlab. Follow the links below if you are interested in any of these projects either as user or developer.

hiPhive

A tool for constructing anharmonic (high order) force constant models

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icet

A Pythonic approach to cluster expansions

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dynasor

A tool for calculating dynamical structure factors and correlation functions from molecular dynamics simulations

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calorine

A Python tool box for GPUMD simulations

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wulffpack

A package for Wulff constructions

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trainstation

Convenient training of linear models

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sharc

Web applications for exploring materials and accessing data

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atomicrex

A tool for the construction of interaction models

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libvdwxc

A portable C library of density functionals with van der Waals interactions for density functional theory

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vcsgc-lammps

A Monte Carlo module for lammps that allows simulations in the SGC and VCSGC ensembles

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