Method development
Historically, AMS is a method development provider. If you have a tricky materials science problem for which you need a software solution, we will crack it for you. Having solved the prestigious problem of crystal structure prediction, we are ready for new challenges.
Our program GRACE for crystal structure prediction has been developed with funding from two major pharmaceutical companies. To release the full potential of in silico materials design, further research and development is required. If you intend to make intensive use of crystal structure prediction and would like to have a say about the direction into which the program is developed, then you may want to consider joining the GRACE initiative as a full partner. Our software development priorities are chosen in close collaboration with our partners.
Since the GRACE initiative started in 2002, we have introduced several major innovations, including:
- Dispersion-corrected density functional theory calculations using the DFT code VASP from the University of Vienna as a third party component.
- A robust method for the parameterization of tailor-made force fields.
- A highly efficient lattice energy minimizer for crystal structures of flexible molecules.
- An efficient and near-exhaustive structure generation engine that handles one or more flexible molecules per asymmetric unit in all 230 space groups.
We are now gearing up for the next challenge: “In silico materials design”.
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