2026-10-14T19:18:02Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33777829 2026-09-15T08:11:03Z portal_1197 item_type_3 month_year_09_2026

Data for Enabling QM-accurate simulation of dislocation motion in gamma-Ni and alpha-Fe using a hybrid multiscale approach Federico Bianchini (1306989) Aldo Glielmo (11343219) James R. Kermode (14201739) Alessandro De Vita (8473737) Dislocations in metals Quantum theory Molecular dynamics Nickel Iron Migrated from ePrints Molecular dynamics trajectories supporting calculations reported in the accompanying article.<br><br>This archive contains molecular dynamics trajectories for the MM (molecular mechanics) and QM/MM (quantum mechanics/molecular mechanics) simulations described in the article, in extended XYZ format (https://libatoms.github.io/QUIP/io.html#extendedxyz). Then files can be read with e.g. the Atomic Simulation Environment (https://wiki.fysik.dtu.dk/ase/) or the OVITO visualisation program (https://www.ovito.org/). A description of the columns contained within each file is provided in the metadata header on the comment line. 2026-09-15T08:11:03Z Dataset Dataset 10.82444/warw.33777829.v1 https://figshare.com/articles/dataset/Data_for_Enabling_QM-accurate_simulation_of_dislocation_motion_in_gamma-Ni_and_alpha-Fe_using_a_hybrid_multiscale_approach/33777829 CC BY-ND 3.0