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Comparison of scores obtained by our interpenetration and scoring algorithm (ISA) and ROSETTA for a subset of structures.
Published 2023“…However, our algorithm was 1000 times faster than pyROSETTA (both algorithms have been parallelized on a per-structure basis using the Python package joblib [<a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1010531#pcbi.1010531.ref069" target="_blank">69</a>]).…”
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Landscape17
Published 2025“…In particular, the explicit inclusion of transition states, which are more difficult to characterise using standard molecular dynamics, allows for assessment of global kinetics and comparison of MLIP landscapes with the DFT reference.</p><h3>Density functional theory calculations</h3><p dir="ltr">The reference potential energy landscapes were computed using density functional theory with the ωB97x hybrid-energy exchange correlation functional and a 6-31G(d) basis set within Psi4. …”
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Barro Colorado Island 50-ha plot aerial photogrammetry orthomosaics and digital surface models for 2018-2023: Globally and locally aligned time series.
Published 2023“…<p dir="ltr"><b>Data Citation</b></p><p dir="ltr">Please cite this dataset as follows:</p><p dir="ltr">Vásquez, Vicente, Milton García, Melvin Hernández, and Helene C. …”