ArXiv · 2025
We introduce Effective Atom Theory (EAT), which embeds discrete atomic identities into a continuous differentiable space. During optimization, sites pass through temporary effective mixtures, then are driven to fully discrete, physically realizable atoms. This enables gradient-based optimization in DFT and MLIPs, yielding orders-of-magnitude acceleration over discrete methods. EAT recovers the exact ground state of NaCl in a 128 atom cell, reconstructs the Cu-Pd phase diagram, optimizes high-entropy oxides for oxygen evolution, and discovers bonding topologies as demonstrated for SrTiO3.
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