13d

Atomistic spin model simulations of magnetic nanomaterials

Similar files

Discover other files like this one

MatterSim

Authors present MatterSim, a deep learning model actively learned from large-scale first-principles computations, for efficient atomistic simulations at first-principles level and accurate prediction of broad material properties across the periodic table, spanning temperatures from 0 to 5000 K and pressures up to 1000 GPa. https://arxiv.org/abs/2405.04967

PDF file

Materials Design for New Superconductors

Since the announcement in 2011 of the Materials Genome Initiative by the Obama administration, much attention has been given to the subject of materials design to accelerate the discovery of new materials that could have technological implications. Although having its biggest impact for more applied materials like batteries, there is increasing interest in applying these ideas to predict new superconductors. This is obviously a challenge, given that superconductivity is a many body phenomenon, with whole classes of known superconductors lacking a quantitative theory. Given this caveat, various efforts to formulate materials design principles for superconductors are reviewed here, with a focus on surveying the periodic table in an attempt to identify cuprate analogues. https://arxiv.org/abs/1601.00709

PDF file

A foundation model for atomistic materials chemistry

Machine-learned force fields have transformed the atomistic modeling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and human effort that must go into development and validation of potentials for each particular system of interest; and (ii) a general lack of transferability from one chemical system to the next. Here, using the state-of-the-art MACE architecture we introduce a single general-purpose ML model, trained on a public database of 150k inorganic crystals, that is capable of running stable molecular dynamics on molecules and materials.

PDF file