What we do

We develop state-of-the-art atomistic models based on the Atomic Cluster Expansion (ACE). ACE is one of the leading methods for accurate and efficient description of interatomic interactions that can be employed in large-scale atomistic simulations using the LAMPPS software suite on parallel CPU and GPU architectures. ACE models are trained using advanced machine learning algorithms to reference data, mostly obtained by accurate electronic structure calculations. Active learning capabilities can be used to automate the construction of the training dataset and to provide an uncertainty indication. Since ACE is essentially a universal approach, it can be applied to materials with metallic, covalent, ionic and mixed types of chemical bonding as well as inter-molecular interactions.

Who we are

We are professional scientists and original ACE developers. We have extensive expertise in atomistic modeling and simulation, solid state physics, materials science, machine learning and programming.

What we offer

We train and validate ACE models, carry out atomistic simulations, and provide consulting and contract research in the fields of material science, physics and chemistry.