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force_minimization
8e6f45a5
·
scipy minimize for forces in GAP and kQEq
·
May 08, 2024
forces_fitting
bb3f2188
·
Tutorial and training without energy in the file
·
May 02, 2024
static_charges
9c1ad351
·
kQEq forces with static charges
·
Apr 09, 2024
master
default
protected
228e8808
·
removed noted about the version of dscribe from readme
·
Feb 28, 2024
Stale branches
sparseMath
64e420dc
·
more sparse functions
·
Jul 10, 2023
nlsparse
6dc80b43
·
Derivatives are not computed for zero derivatives
·
Aug 30, 2023
NumDer
65761c1c
·
Update funct.py
·
Sep 20, 2023
turboSOAP
05ac6190
·
training for charge systems
·
Oct 16, 2023
mixing
79c3dec4
·
imporved numerical precision
·
Oct 23, 2023