Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals.

Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset

Towards routine modelling of condensed phases with the accuracy of quantum Diffusion Monte Carlo

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies.

On the increase of the melting temperature of water confined in one-dimensional nano-cavities

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory.

B1-B2 phase transition of ferropericlase at planetary interior conditions