# Interest in chemistry-focused BoF?

**URL:** https://discourse.julialang.org/t/interest-in-chemistry-focused-bof/56425
**Category:** 2021
**Tags:** materials-science, chemistry
**Created:** [March 3, 2021, 5:14pm UTC](https://discourse.julialang.org/t/interest-in-chemistry-focused-bof/56425 "2021-03-03T17:14:37Z")
**Posts on this page:** 1
**Showing post:** 20

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### Author: ![jarvist](https://sea2.discourse-cdn.com/julialang/user_avatar/discourse.julialang.org/jarvist/32/123_2.png) [@jarvist](https://discourse.julialang.org/u/jarvist)
#### Post date: [March 6, 2021, 12:15pm UTC](https://discourse.julialang.org/t/interest-in-chemistry-focused-bof/56425/20 "2021-03-06T12:15:39Z")

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> [@mfh](#):
>
> For doing geometry optimisation with DFTK we have so far used Optim or ASE’s optimiser. That served us pretty well I’d say (and it was like no effort). I wonder if there is something specific you have in mind that goes beyond these “off-the-shelf” solutions?

The obvious one for molecular structures is a Berny based optimisation. It can save a factor of 2-3x steps over doing the optimisation directly in Cartesian space.  
[PyBerny Python implementation](https://github.com/jhrmnn/pyberny)

Though it appears that now ASE can wrap PyBerny, as well as providing GPMin and Preconditioned optimisers.

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