Joe Gilkes

NaN results in H2 geometry optimisation

14

**Describe the bug** I'm writing some code that's doing automated exploration of chemical reaction space, using GFN2-xTB to optimise individual product molecules. On occasion, this involves running geometry optimisations on...

Changing active molecule from within API

5

Hi all, I'm just having a first play around with chemiscope so apologies if there is a very simple answer I'm missing. I've currently got the library running through Flask...

Sorry if this is in the wrong place, it covers a fairly broad set of packages so let me know if there's a better place to move it to. Whenever...

Problems evaluating Koopman Expectations over large parameter space

16

Hi, first time using the package so I apologise if I'm missing something obvious. I'm trying to propagate parametric uncertainty through a large, stiff system of ODEs representing a chemical...

SSAs for stiff systems

3

Hi all, I was just wondering if there were any plans to implement SSAs for dealing with stiff systems, like implicit tau-leaping [1, 2] or the slow-scale SSA [3]? I...

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