Menghang(David) Wang

Hi Jonathan, The example is only for showing the format. The values are not physical as you can see the position coordinate is larger than the lattice vectors. Please use...

+1

I would suggest you to try iterating through the structures in your `xyz` file using `ase`. Then, you can check how many structures you get there. Also, you can check...

Thanks for checking this! I just ran a training with your 4-structure `xyz` file. After adding the `energy` tag for each structure, allegro can train without the above error. Could...

From my personal experience, keeping batch size small like 1 or 4 is good practice in this framework and I have seen increasing batch size decreasing the performance. I would...

https://github.com/mir-group/allegro/tree/main/configs

Hi Elham, Thanks for your question! `Allegro` will restart from the best model saved from the previous run when you keep the same `run_name` in your config file. In your...