1.2k citations · 1.2k across the 4 of their papers we have counts for
5 papers
Extreme Metastability of Diamond and its Transformation to BC8 Post-Diamond Phase of Carbon
Kien Nguyen-Cong, Jonathan T. Willman, Joseph M. Gonzalez +9
Diamond possesses exceptional physical properties due to its remarkably strong carbon-carbon bonding, leading to significant resilience to structural transformations at very high p…
Exploring Model Complexity in Machine Learned Potentials for Simulated Properties
Andrew Rohskopf, James Goff, Dionysios Sema +5
Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency o…
Atomic Representations of Local and Global Chemistry in Complex Alloys
Megan J. McCarthy, Jacob Startt, Rémi Dingreville +2
The exceptional properties observed in complex concentrated alloys (CCAs) arise from the interplay between crystalline order and chemical disorder at the atomic scale, complicating…
Training Data Selection for Accuracy and Transferability of Interatomic Potentials
David Montes de Oca Zapiain, Mitchell A. Wood, Nicholas Lubbers +3
Advances in machine learning (ML) techniques have enabled the development of interatomic potentials that promise both the accuracy of first principles methods and the low-cost, lin…
A Spectral Analysis Method for Automated Generation of Quantum-Accurate Interatomic Potentials
Aidan P. Thompson, Laura P. Swiler, Christian R. Trott +2
We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learni…