112 citations · 113 across the 9 of their papers we have counts for
Showing 2025Show all
2 papers · 1 filter
cond-mat.mtrl-sci2025
Toward Generalizable Surrogate Models for Molecular Dynamics via Graph Neural Networks
Judah Immanuel, Avik Mahata, Aniruddha Maiti
We present a graph neural network (GNN) based surrogate framework for molecular dynamics simulations that directly predicts atomic displacements and learns the underlying evolution…
cond-mat.mtrl-sci2025
Development and Validation of Interatomic Potential for Sc and Al-Sc Alloys: Thermodynamics, Solidification, and Intermetallic Ordering
Avik Mahata
We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynami…