Paul Erhart

Materials Science · Physical Sciences

63h-index12.6kcitations346works11.32yr avg
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Research Topics

Machine Learning in Materials Science(45), Perovskite Materials and Applications(42), nanoparticles nucleation surface interactions(26), Solid-state spectroscopy and crystallography(25), Advanced Thermoelectric Materials and Devices(23)

Publications346 total

rhodent: A python package for analyzing real-time TDDFT response
Computer Physics Communications·2026Open Access
qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
arXiv (Cornell University)·2026Open Access
qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
ArXiv.org·2026Open Access
Diverse Polymorphism in Ruddlesden-Popper Chalcogenides
Physical Review Letters·2025
A morphotropic phase boundary in MA1−xFAxPbI3: linking structure, dynamics, and electronic properties
Nature Communications·2025· 4 citedOpen Access
<i>MUMOTT</i>: a Python package for the analysis of multi-modal tensor tomography data
Journal of Applied Crystallography·2025Open Access
rhodent: A Python package for analyzing real-time TDDFT response
arXiv (Cornell University)·2025Open Access
Revealing the Low-Temperature Phase of FAPbI<sub>3</sub> Using a Machine-Learned Potential
Journal of the American Chemical Society·2025· 4 citedOpen Access
NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements
2025· 2 citedOpen Access
GPUMD 4.0: A high‐performance molecular dynamics package for versatile materials simulations with machine‐learned potentials
Materials Genome Engineering Advances·2025· 38 citedOpen Access
Dynasor 2: From simulation to experiment through correlation functions
Computer Physics Communications·2025· 3 citedOpen Access
Diverse polymorphism in Ruddlesden-Popper chalcogenides
arXiv (Cornell University)·2025Open Access
Probing Glass Formation in Perylene Derivatives via Atomic-Scale Simulations and Bayesian Regression
The Journal of Physical Chemistry B·2025Open Access
Data and code for "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations"
Zenodo (CERN European Organization for Nuclear Research)·2025Open Access
Unraveling the Nature of Vibrational Dynamics in CsPbI<sub>3</sub> by Inelastic Neutron Scattering and Molecular Dynamics Simulations
The Journal of Physical Chemistry Letters·2025· 3 citedOpen Access
NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements
ArXiv.org·2025· 2 citedOpen Access
Mumott -- a Python package for the analysis of multi-modal tensor tomography data
arXiv (Cornell University)·2025Open Access
Correction to “Octahedral Tilt-Driven Phase Transitions in BaZrS<sub>3</sub> Chalcogenide Perovskite”
The Journal of Physical Chemistry Letters·2025Open Access
Optical line shapes of color centers in solids from classical autocorrelation functions
npj Computational Materials·2025· 2 citedOpen Access
A Morphotropic Phase Boundary in MA$_{1-x}$FA$_x$PbI$_3$: Linking Structure, Dynamics, and Electronic Properties
arXiv (Cornell University)·2025Open Access
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Frequent Co-authors

Karsten Albe(16), Kasper Moth‐Poulsen(7), Andreas Klein(6), Mikael Kuisma(6), Eduardo M. Bringa(5), Tuomas Rossi(5), Babak Sadigh(4), Alexander Stukowski(4), K. Nordlund(4), P. Träskelin(4), Zhihang Wang(4), Mogens Brøndsted Nielsen(4), Ambra Dreos(4), Alfredo Caro(3), J. Magnus Rahm(3), N. Juslin(3), Karl Börjesson(3), Marc A. Meyers(3), Fredrik Eriksson(2), Erik Fransson(2)