From the 1 of 93 linked papers with an AI index.
29.3k citations · 50.4k across the 93 of their papers we have counts for
93 papers
Critical behavior in a chiral molecular model
Pablo M. Piaggi, Roberto Car, Frank H. Stillinger +1
Understanding the condensed-phase behavior of chiral molecules is important in biology, as well as in a range of technological applications, such as the manufacture of pharmaceutic…
A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar
Pablo M. Piaggi, Annabella Selloni, Athanassios Z. Panagiotopoulos +2
The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid wat…
Thermal Conductivity of Water at Extreme Conditions
Cunzhi Zhang, Marcello Puligheddu, Linfeng Zhang +2
Measuring the thermal conductivity () of water at extreme conditions is a challenging task and few experimental data are available. We predict for temperatures and pressures…
DeePMD-kit v2: A software package for Deep Potential models
Jinzhe Zeng, Duo Zhang, Denghui Lu +44
DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. T…
Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point
Pablo M. Piaggi, Thomas E. Gartner, Roberto Car +1
The possible existence of a liquid-liquid critical point in deeply supercooled water has been a subject of debate in part due to the challenges associated with providing definitive…
Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
Yixiao Chen, Linfeng Zhang, Weinan E +1
We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variationa…