michaelmacisaac

RMSE analyzer bug

1

**Describe the bug** With the current RMSE analyzer, when one runs it an error occurs in the "_to_numpy" function. The error is on the line with the modification: x[0].detach().numpy() The...

Model training with cross validation

1

Kliff community, I have been developing an NN MLP for SiC and during my MLP development I have modified some of the source code as well as developed some functions...

Issue with .create() method when recreating SiC NN example

9

Good afternoon, I am attempting to develop a Si and a C potential using some SiC VASP data I have collected. My VASP data included ab initio molecular dynamics runs...

Increased Descriptor selection

1

Hi! Based on section 3.3 of 'Kliff a ... interatomic potentials,' adding more descriptors is being explored. I am wondering what descriptors are being considered? I am specifically wanting to...

initial implementation of saving gram and subsequent training

6

Hi, This pull request is in regards to refactoring existing UF3 model training code into smaller functions. More specifically, gram and ordinate generation operations. **Background:** During model training the gram...