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error at the beginning of the training

1

Hi I'm trying to a train a model with So3krates but I'm getting an error (I attached the log file). I tried to run the example that is already there...

nimakt7192

Hi Frank, I am wondering if it is considered to use a tunable loss weights (as a function of epoch or something similar) for the energy and forces during the...

Chenghao-Wu

Run molecular dynamics with Jax-MD

4

Thank the developers for the great MLFF! May I ask if there is any plan about using jax-md as MD simulator?

Chenghao-Wu

Parallelisation

2

Hi, Thanks for sharing this code. I had a little play with it on a garnet material and it works fairly good on training sets include finite temperature displaced structure...

yangjackie

Further Details on Non-Local Geometric Message Passing Implementation

4

Hello, I would like to express my gratitude for your sharing the valuable codebase. So3krates is an insightful work and inspires me a lot. While going through the code, I...

mouthful

Hi,  I am currently working with the MLFF repository and noticed the following message regarding the Molecular Dynamics (MD) feature:  "WARNING: MD is currently under rewrite, so do...

Patrick221215