Advanced Theory and Simulations

The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning

Fredrik Eriksson, Erik Fransson, Paul Erhart · 2019 · 444 citations · Full text

Natural Sciences, Materials Science, Physics +11

A Theoretical Framework for Ratiometric Single Ion Luminescent Thermometers—Thermodynamic and Kinetic Guidelines for Optimized Performance

Markus Suta, Andries Meijerink · 2020 · 290 citations · Full text

Engineering, Materials Engineering, Materials Science +16

ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions

2019 · 232 citations · Full text

Natural Sciences, Chemistry, Materials Science +17

A Deep Learning Approach to Identify Local Structures in Atomic‐Resolution Transmission Electron Microscopy Images

Jacob Madsen, Pei Liu, Jens Kling et al. · 2018 · 208 citations · Full text

Natural Sciences, Materials Science, Physics +16

Martini 3 Coarse‐Grained Force Field: Small Molecules

Riccardo Alessandri, Jonathan Barnoud, Anders S. Gertsen et al. · 2021 · 201 citations · Full text

Natural Sciences, Biophysics, Chemistry +17