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Martin Vondrák

Showing results (1-10 of 4) with videos related to

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The Journal of Chemical Physics|August 2, 2023
q-pac: A Python package for machine learned charge equilibration modelsMartin Vondrák, Karsten Reuter, Johannes T Margraf
Journal of Chemical Theory and Computation|June 20, 2026
Integrating Charge Equilibration with Equivariant Machine-Learning Interatomic PotentialsMartin Vondrák, William J Baldwin, Gábor Csányi, et al.
Journal of Chemical Theory and Computation|December 12, 2024
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning PotentialsPhilipp Pracht, Yuthika Pillai, Venkat Kapil, et al.
The Journal of Chemical Physics|November 13, 2025
A foundation model for atomistic materials chemistryIlyes Batatia, Philipp Benner, Yuan Chiang, et al.
Pageof 1

Showing results (1-10 of 4) with videos related to

Sort By:
Pageof 1
The Journal of Chemical Physics|August 2, 2023
q-pac: A Python package for machine learned charge equilibration modelsMartin Vondrák, Karsten Reuter, Johannes T Margraf
Journal of Chemical Theory and Computation|June 20, 2026
Integrating Charge Equilibration with Equivariant Machine-Learning Interatomic PotentialsMartin Vondrák, William J Baldwin, Gábor Csányi, et al.
Journal of Chemical Theory and Computation|December 12, 2024
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning PotentialsPhilipp Pracht, Yuthika Pillai, Venkat Kapil, et al.
The Journal of Chemical Physics|November 13, 2025
A foundation model for atomistic materials chemistryIlyes Batatia, Philipp Benner, Yuan Chiang, et al.
Pageof 1