5 citations · 9 across the 2 of their papers we have counts for
3 papers
MolCryst-MLIPs: A Machine-Learned Interatomic Potentials Database for Molecular Crystals
Adam Lahouari, Shen Ai, Jihye Han +16
We present an open Molecular Crystal (MC) database of Machine-Learned Interatomic Potentials (MLIP) called MolCryst-MLIPs. The first release comprises fine-tuned MACE models for ni…
Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Dataset Generation for Training Machine-Learned Interatomic Potentials
Adam Lahouari, Jutta Rogal, Mark E. Tuckerman
Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at m…
ReaxFF Simulations of Self-Assembled Monolayers On Silver Surfaces and Nanocrystals
Adam Lahouari, Jean-Philip Piquemal, Johannes Richardi
The self-assembled monolayers of alkane thiolates on Ag (111) surfaces and nanoparticles are studied using molecular dynamics. Reactive force fields allow simulations of very large…