Related papers: Atomic Cluster Expansion for a General-Purpose Int…
Crystalline alloys and related mixed systems make up a large family of materials with high tunability which have been proposed as the solution to a large number of energy related materials design problems. Due to the presence of chemical…
We propose a general transfer learning framework for clustering given a main dataset and an auxiliary one about the same subjects. The two datasets may reflect similar but different latent grouping structures of the subjects. We propose an…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…
Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…
The mixture model is undoubtedly one of the greatest contributions to clustering. For continuous data, Gaussian models are often used and the Expectation-Maximization (EM) algorithm is particularly suitable for estimating parameters from…
The ground state energies of Ag and Au in the face-centered cubic (FCC), body-centered cubic (BCC), simple cubic (SC) and the hypothetical diamond-like phase, and dimer were calculated as a function of bond length using density functional…
High-Temperature Superconductors (HTS) such as YBa2Cu3O7-delta (YBCO) are essential for next-generation Tokamak fusion reactors, where Rare-Earth Barium Copper Oxides (REBCO) form the functional layers in HTS magnets. Because YBCO's…
Quantum-accurate computer simulations play a central role in understanding phase-change materials (PCMs) for advanced memory technologies. However, direct quantum-mechanical simulations are necessarily limited to simplified models,…
Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of nuclear fuel cladding and structural components…
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…
Recent advancements in equivariant deep models have shown promise in accurately predicting atomic potentials and force fields in molecular dynamics simulations. Using spherical harmonics (SH) and tensor products (TP), these equivariant…
The Cluster Expansion (CE) Method encounters significant computational challenges in multicomponent systems due to the computational expense of generating training data through density functional theory (DFT) calculations. This work aims to…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol$^{-1}$ of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy…
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is…
In the present work, the cluster radioactivity preformation probability Pc in the scheme of NpNn for the effective number of the valence particles (holes) in trans-lead nuclei has been systematically investigated. This quantity has been…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
An extended multiconfigurational dynamical symmetry (EMUSY) within the symplectic symmetry approach to clustering (SSAC) is proposed for the general case of multicluster nuclear systems. A characteristic property of the EMUSY is that it…