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globus-labs / faster-molecular-hessians Public

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Add computing Hessians using MBTR forcefield#8

Merged

WardLT merged 8 commits intomainglobus-labs/faster-molecular-hessians:mainfrom add_mbtrglobus-labs/faster-molecular-hessians:add_mbtrCopy head branch name to clipboard

Sep 13, 2023

+1,001-52

Conversation Commits8 (8)Checks Files changed

Commits

Commits on Sep 7, 2023

Add a ASE calculator for MBTR
WardLT
committed
Move back to Py3.9 for dscribe
WardLT
committed
Add force computation
WardLT
committed
Add ability to compute Hessian from MBTR
WardLT
committed
Remove unused import
WardLT
committed

Commits on Sep 13, 2023

Add an example notebook with MBTR
WardLT
committed
Adjust the scale to be a unit normal
WardLT
committed
Update proof-of-concept with more data, better KRR
WardLT
committed

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