نسخة أولية وصول مفتوح
FlashCart: Fast Cartesian Tensor Products for Equivariant Interatomic Potentials
Machine-learned interatomic potentials extend atomistic simulations beyond the length- and timescales accessible to electronic-structure methods. However, the computational cost of equivariant architectures limits the local correlations they can represent in practice and therefore their achievable accuracy. Here we int …