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Department of Physics and Astronomy, University College London, 7-19 Gordon St, London WC1H 0AH, United Kingdom, Department of Physics and Astronomy, University College London, 7-19 Gordon St, London WC1H 0AH, UK, Thomas Young Centre and London Centre for Nanotechnology, 9 Gordon St, London WC1H 0AH, UK, Thomas Young Centre and London Centre for Nanotechnology, 9 Gordon St, London WC1H 0AH
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Achieve sub-chemical accuracy in predicting the lattice energies of complex molecular crystals, including drug-like molecules, at DFT-level computational cost, unlocking high-throughput polymorph screening.
Forget generic MLIPs: MACE-POLAR-1 nails long-range electrostatics, slashing errors in protein-ligand binding and crystal energies.
