Cameron J. Owen

icon indicating a website link https://scholar.google.com/citations?hl=en&user=uniXyQ0AAAAJ&view_op=list_works&sortby=pubdate

icon location Harvard University icon location Working at the intersection of chemistry, physics, materials science, and high performance computing.

Results 5 comments of Cameron J. Owen

Execluding some species from training

Hi m-a-saleh, Thanks for your question. I would be cautious in using this approach, since the presence of H atoms also influence the forces on the Si atoms at the...

Coogle colab tutorial is missing

Hello, All new development takes advantage of the yaml format for input scripts, which is covered in our more recent tutorial (https://colab.research.google.com/drive/1rZ-p3kN5CJbPJgD8HuQHSc7ecmwZYse6), and has similar functionality for training models using...

Problem running otf_train.yaml (error message sparse_gp.py)

Hello, The error you are seeing is due to a mismatch in the species listed in the flare_calc section of your yaml and the structure you are reading. You need...

Problem running otf_train.yaml (error message sparse_gp.py)

@johnemec, Please also include the following, in addition to Yu's suggestions: ``` single_atom_energies: # total number of entries should match the number of elements considered - 0 - 0 ```

Can't run the tutorial example

Hi Davide, all current development is being done on the ACE version of FLARE, not 2+3b. This being said, we recommend that instead of using gpfa, to use offline learning...