The order of element

[xiangyyu]

Dear DP developer,

I am working on training a potential energy surface with four dataset, each consisting of a reaction. I am wondering if the order of element in each type_map.raw file should be the same. For example, they are all in an order of " C H N O", not "C H O N". Also should I keep the same order in the input.json file for training and LAMMPS input file for simulation?

Thanks!

[njzjz]

I am wondering if the order of element in each type_map.raw file should be the same.

No.

Also should I keep the same order in the input.json file for training and LAMMPS input file for simulation?

Yes.

[xiangyyu]

Thanks for your help! I appreciate it!