Direct derivation of anisotropic atomic displacement parameters from molecular dynamics simulations in extended solids with substitutional disorder using a neural network potential

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

IUCr IT WDC

view article

Figure 3
U_iso for MgO based on the 50(n − 1) + 1-th to 50n-th position recordings within the 500 position recordings from a MD simulation.

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

Volume 81| Part 4| July 2025| Pages 279-293

Open

access

Follow Acta Cryst. A

Search IUCr Journals		doi		Advanced search
Author		volume	page

The IUCr is a scientific union serving the interests of crystallographers and other scientists employing crystallographic methods.