Machine-learned interatomic potentials: Recent developments and prospective applications
High-throughput generation of large and consistent ab initio data combined with advanced
machine-learning techniques are enabling the creation of interatomic potentials of near ab …
machine-learning techniques are enabling the creation of interatomic potentials of near ab …
A set of moment tensor potentials for zirconium with increasing complexity
Y Luo, JA Meziere, GD Samolyuk… - Journal of Chemical …, 2023 - ACS Publications
Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic
simulations due to their high fidelity and improvable nature. Here we propose a hybrid small …
simulations due to their high fidelity and improvable nature. Here we propose a hybrid small …
Learning from models: high-dimensional analyses on the performance of machine learning interatomic potentials
Abstract Machine learning interatomic potential (MLIP) has been widely adopted for
atomistic simulations. While errors and discrepancies for MLIPs have been reported, a …
atomistic simulations. While errors and discrepancies for MLIPs have been reported, a …
Proper orthogonal descriptors for multi-element chemical systems
NC Nguyen - Journal of Computational Physics, 2024 - Elsevier
We introduce the proper orthogonal descriptors for efficient and accurate interatomic
potentials of multi-element chemical systems. The potential energy surface of a multi …
potentials of multi-element chemical systems. The potential energy surface of a multi …
Environment-adaptive machine learning potentials
The development of interatomic potentials that can accurately capture a wide range of phys
ical phenomena and diverse environments is of significant interest, but it presents a …
ical phenomena and diverse environments is of significant interest, but it presents a …
[PDF][PDF] Accelerating Neural Network Interatomic Potentials through Dimension Reduction Using
R Alomairy, E Lujan, S Wyant, J Samaroo, J Zou… - researchgate.net
Accurate atomistic simulations of material properties require solving complex quantum
mechanical equations, often taking weeks or months even with approximate methods like …
mechanical equations, often taking weeks or months even with approximate methods like …