yuuuxie / stanene_flare

FLARE Force Field for Stanene

• This repository provides the code for developing FLARE force field of stanene, which is used to generate results in this paper [1].
• The generated data reported in the paper has been uploaded to Materials Cloud Archive. You can see it here [2], including LAMMPS coefficient file for the force field, trajectories and videos.

About the versions

• The data is NOT generated from the latest version of FLARE. The original version of code for the data is released as v1.0, which does not predict atomic or global energy, and only predicts atomic forces.
• But we will try catching up with the latest FLARE repository, and we recommend you to use the latest code that we provide.

The code consists of

1. On-the-fly (OTF) training of stanene
2. Postprocessing of OTF training
3. Hierarchical training of stanene
4. Postprocessing of Hierarchical training

How to cite?

• Paper:

  [1] Xie, Y., Vandermause, J., Sun, L. et al. Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene. npj Comput Mater 7, 40 (2021). https://doi.org/10.1038/s41524-021-00510-y

• Data:

  [2] Yu Xie, Jonathan Vandermause, Lixin Sun, Andrea Cepellotti, Boris Kozinsky, Fast Bayesian force fields from active learning: study of inter-dimensional transformation of stanene, Materials Cloud Archive 2020.99 (2020), doi: 10.24435/materialscloud:cs-tf.