Rohith Srinivaas M

icon indicating a website link https://rohithsrinivaas.github.io/ icon indicating an email [email protected]

icon company Berkeley Lab icon location Berkeley, California, United States icon location Graduate Student Researcher @ UC Berkeley, Ex-Data Scientist. B.Tech & M.Tech, IIT Madras.

Results 1 issues of Rohith Srinivaas M

[WIP] Frequency Flattening Optimizer

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This PR seeks to port the original [FFOpt](https://github.com/hackingmaterials/atomate/blob/2e541f297165254ac054b50e8132adaa282a01e0/atomate/qchem/fireworks/core.py#L625) workflows from atomate to atomate2. This workflow is used to generate molecular structures that correspond to a global minima instead of a...

qchem
new wf