Physics-inspired structural representations for molecules and materials
The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …
predict or elucidate the relationship between the atomic-scale structure of matter and its …
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
Machine learning encompasses tools and algorithms that are now becoming popular in
almost all scientific and technological fields. This is true for molecular dynamics as well …
almost all scientific and technological fields. This is true for molecular dynamics as well …
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods, 2019 - nature.com
The PLUMED consortium unifies developers and contributors to PLUMED, an open-source
library for enhanced-sampling, free-energy calculations and the analysis of molecular …
library for enhanced-sampling, free-energy calculations and the analysis of molecular …
Revealing key structural features hidden in liquids and glasses
A great success of solid state physics comes from the characterization of crystal structures in
the reciprocal (wave vector) space. The power of structural characterization in Fourier space …
the reciprocal (wave vector) space. The power of structural characterization in Fourier space …
Phase diagrams guided design of low-temperature aqueous electrolyte for Zn metal batteries
C Zhu, J Zhou, Z Wang, Y Zhou, X He, X Zhou… - Chemical Engineering …, 2023 - Elsevier
Aqueous Zn batteries are promising for large-scale energy-storage because of low cost and
high energy density. It also has inherent advantages under low temperatures and high rate …
high energy density. It also has inherent advantages under low temperatures and high rate …
Temperature-dependent kinetic pathways of heterogeneous ice nucleation competing between classical and non-classical nucleation
Ice nucleation on the surface plays a vital role in diverse areas, ranging from physics and
cryobiology to atmospheric science. Compared to ice nucleation in the bulk, the water …
cryobiology to atmospheric science. Compared to ice nucleation in the bulk, the water …
Data-driven path collective variables
Identifying optimal collective variables to model transformations using atomic-scale
simulations is a long-standing challenge. We propose a new method for the generation …
simulations is a long-standing challenge. We propose a new method for the generation …
Temperature dependence of homogeneous nucleation in ice
Ice nucleation is a process of great relevance in physics, chemistry, technology, and
environmental sciences; much theoretical effort has been devoted to its understanding, but it …
environmental sciences; much theoretical effort has been devoted to its understanding, but it …
Girsanov reweighting enhanced sampling technique (grest): On-the-fly data-driven discovery of and enhanced sampling in slow collective variables
K Shmilovich, AL Ferguson - The Journal of Physical Chemistry A, 2023 - ACS Publications
Molecular dynamics simulations of microscopic phenomena are limited by the short
integration time steps which are required for numerical stability but which limit the practically …
integration time steps which are required for numerical stability but which limit the practically …
Nonclassical nucleation pathways in stacking-disordered crystals
The nucleation of crystals from liquid melt is often characterized by a competition between
different crystalline structures or polymorphs and can result in nuclei with heterogeneous …
different crystalline structures or polymorphs and can result in nuclei with heterogeneous …