Interatomic potentials are central tools in the atomistic modeling of materials. The atomic cluster expansion (ACE) parameterizes such potentials from ab initio data, conventionally encoding the chemical degrees of freedom with a one-hot representation that yields chemically stratified models. The alternative chemical...
The construction of a grid-based potential energy surface (PES) can be prohibitively expensive as the number of grid points grows exponentially with molecular size. Molecular symmetry can reduce this cost by eliminating symmetry-equivalent points. We present an algebraic symmetry-based grid reduction method, ASyBGR, th...
High-resolution rotational and vibrational spectroscopies now probe structural effects at a scale where the residual error of practical electronic-structure models is no longer a negligible background. For medium-sized molecules, this issue is especially evident in equilibrium structures, rotational constants, and vibr...
Bootstrap Embedding (BE) has recently demonstrated an impressive ability to produce highly accurate single-point energies at a low computational cost, utilizing systematically determined fragments that overlap with each other. In many chemical applications, such as scanning the potential energy surface, one performs...
A novel X10 benchmark set is introduced to enable an assessment of the computational performance of atomistic simulations of enthalpies of fusion for molecular materials. The fusion enthalpy, i.e. the enthalpy of melting, represents a fundamental descriptor of the solid-liquid equilibrium, and as such, the ability to p...
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