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5 papers
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
Niamh O'Neill, Benjamin X. Shi, William C. Witt +6
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behavi…
False Metallization in Short-Ranged Machine Learned Interatomic Potentials
Isaac J. Parker, Mandy J. Hoffmann, William J. Baldwin +7
Machine learned interatomic potentials (MLIPs) have enabled atomistic simulations with ab initio accuracy for a fraction of the computational cost. However, many widely used MLIPs…
MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry
Ilyes Batatia, William J. Baldwin, Domantas Kuryla +10
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on loc…
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Niamh O'Neill, Benjamin X. Shi, William Baldwin +5
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (q…
Symmetry Breaking in the Superionic Phase of Silver-Iodide
Amir Hajibabaei, William J. Baldwin, Gábor Csányi +1
In the superionic phase of silver iodide, we observe a distorted tetragonal structure characterized by symmetry breaking in the cation distribution. This phase competes with the we…