SIMPLE-NN uses ASE to handle output from ab initio programs like VASP or Quantum espresso.
All output types supported by ASE can be used in SIMPLE-NN, but they need to contain essential information such as atom coordinates, lattice parameters, energy, and forces. (Release_notes)
If you used SIMPLE-NN for your work, please cite the following article.
- "SIMPLE-NN: An efficient package for training and executing neural-network interatomic potentials"
Kyuhyun Lee, Dongsun Yoo, Wonseok Jeong, Seungwu Han, Computer Physics Communications 242, 22790 (2018)