Avant-garde Materials Simulation

GRACE publications

Crystal structure prediction blind tests

Crystal structure prediction for pharmaceutical compounds

More crystal structure prediction

Dispersion-corrected Density Functional Theory (DFT-d)

Tailor-made force fields

Applications of lattice energy optimizations

Structure solution validation

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  • November 2015: AMS and Marcus Neumann quoted in Nature.com about the 6th Blind Test results of the CCDC