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Fe-Cu-Ni liquid ternary calculations with EAM

Trinkle, Dallas R.
DOI: 10.18126/p0gx-tt30
Year: 2025

A Coarse-Grained Simulation Toolkit for Metal–Organic Framework Synthesis

Scott, Reum N.; Milner, Phillp J.; Dshemuchadse, Julia
DOI: 10.18126/75tn-px24
Year: 2025

Spin-space averaged Fe–C diffusion calculations from density functional theory

Wirth, Luke J.; Trinkle, Dallas R.
DOI: 10.18126/fttq-w045
Year: 2025

A new generation of effective core potentials: Selected lanthanides and heavy elements II

Madany, Omar; Kincaid, Benjamin; Shaikh, Aqsa; Morningstar, Elizabeth; Mitas, Lubos
DOI: 10.18126/fyac-7s19
Year: 2025

Data for Graphene-hBN interlayer interactions from quantum Monte Carlo

Kittithat Krongchon Tawfiqur Rakib, Daniel Palmer, Elif Ertekin, and Harley T. Johnson, Lucas K. Wagner
DOI: 10.18126/wms3-v894
Year: 2025

MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials

Maxson, Tristan; Soyemi, Ademola; Zhang, Xinglong; Chen, Benjamin Wei Jie; Szilvasi, Tibor
DOI: 10.18126/6w8c-by76
Year: 2025

BCC Fe Dislocation Atomic Energies from DFT+EDM and Classical Potentials

Dan, Yang; Trinkle, Dallas R.
DOI: 10.18126/h3jv-yv88
Year: 2025

W edge dislocation relaxation with LAMMPS

Trinkle, Dallas R.
DOI: 10.18126/hc1f-8y48
Year: 2025

Dataset for Actuating Superparamagnetic Nanoparticle Monolayers

Esposito, Edward P.; Rios, Hector Manuel Lopez; de la Cruz, Monica Olvera; Jaeger, Heinrich M.
DOI: 10.18126/jcfh-wj57
Year: 2025