4 papers
Resonances in reflective Hamiltonian Monte Carlo
Namu Kroupa, Gábor Csányi, Will Handley
In high dimensions, reflective Hamiltonian Monte Carlo with inexact reflections exhibits slow mixing when the particle ensemble is initialised from a Dirac delta distribution and t…
A practical guide to machine learning interatomic potentials -- Status and future
Ryan Jacobs, Dane Morgan, Siamak Attarian +27
The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not exper…
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
Philipp Pracht, Yuthika Pillai, Venkat Kapil +5
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building o…
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
Harveen Kaur, Flaviano Della Pia, Ilyes Batatia +6
Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principl…