Avant-garde Materials Simulation


Originally focused on crystal structure prediction and polymorphism, our offering has progressively extended into related fields such as structure solution from powder diffraction data and the generation of tailor-made force fields for third party applications.
You can access our proprietary technology in different ways:

Contract Research

You are interested in a small number of computational projects per year or you are lacking the internal resources for high performance computing?
Then we organize everything for you. Starting from a careful analysis of your true needs, we operate large-scale calculations that run on in-house resources or the cloud. We analyze our computational results in the light of your experimental data, and deliver a detailed report. We also offer CSP consultancy on high risks projects with a short time line.

GRACE Software

You would like to process a continuous flow of projects yourself on in-house resources or the cloud? Then you can buy one or more modules of our GRACE software.


  • CSP Factory is a fully automated software to generate crystal energy landscapes.
    Creates combined hydrate-anhydrate landscapes.
    Works for neat forms, co-crystals, solvates and salts of flexible molecules.
    Computes lattice free energies as a function of temperature and relative humidity with known error bars.

    CSP Factory Flyer

  • Force Field Factory generates tailor-made force fields that can be used with third party applications such as GROMACS, AMBER, LAMMPS and Materials Studio. Force Field Factory brings ab initio accuracy to your large scale molecular modelling applications.

    Force Field Factory Flyer

    Method Development

    If molecular simulation is of strategic importance to you, Avant-garde is the right partner to develop new methods specifically for and with you that nobody has access to yet.

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