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ZENODO
Software . 2024
License: http://www.gnu.org/licenses/gpl-3.0-standalone.html
Data sources: ZENODO
ZENODO
Software . 2024
License: https://www.gnu.org/licenses/gpl-3.0-standalone.html
Data sources: Datacite
ZENODO
Software . 2024
License: https://www.gnu.org/licenses/gpl-3.0-standalone.html
Data sources: Datacite
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ice-hanbin/dynamical-fitting: dynamical-fitting

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 17 Dec 2024Publisher:Zenodo
Authors: ice-hanbin;
Code repository: https://github.com/ice-hanbin/dynamical-fitting/tree/v0.0.0

doi: 10.5281/zenodo.14507083 , 10.5281/zenodo.14507082

ice-hanbin/dynamical-fitting: dynamical-fitting

Abstract

Here, we provide two examples of fitting diffusion coefficient and IR spectrum, which are the cases in paper Refining Potential Energy Surface through Dynamical Properties via Differentiable Molecular Simulation. The core code of implementing the adjoint method is in the difftraj.py, which is also the DiffTraj module in DMFF.

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    popularity
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Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average