A new force field nb-UiO-FF is introduced for UiO-66 that incorporates partial reactivity via Morse potential and dummy atoms, reproduces key structural and mechanical properties, and is used to identify favored transient motifs in early solvothermal node-ligand binding.
The ReaxFF reactive force-field: development, applica- tions and future directions.npj Computational Materials, 2(1):15011, 3 2016
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
citation-role summary
background 1
citation-polarity summary
fields
cond-mat.mtrl-sci 2years
2026 2verdicts
UNVERDICTED 2roles
background 1polarities
background 1representative citing papers
AQVolt26 is a new high-temperature halide dataset that improves universal ML interatomic potentials for distorted configurations while showing that near-equilibrium relaxation data is not universally helpful.
citing papers explorer
-
Partially reactive force field for the UiO-66 metal-organic framework
A new force field nb-UiO-FF is introduced for UiO-66 that incorporates partial reactivity via Morse potential and dummy atoms, reproduces key structural and mechanical properties, and is used to identify favored transient motifs in early solvothermal node-ligand binding.
-
AQVolt26: High-Temperature r$^2$SCAN Halide Dataset for Universal ML Potentials and Solid-State Batteries
AQVolt26 is a new high-temperature halide dataset that improves universal ML interatomic potentials for distorted configurations while showing that near-equilibrium relaxation data is not universally helpful.