References

The methodology implemented here is described in the following peer-reviewed papers. Each capability of the package is grounded in one (or more) of them; if you use this package in published work, please cite the relevant paper(s).

Capability

Reference

Single-interface relaxation, GSFE-based continuum model

[1]

Multi-layer (LayerStack) relaxation

[2]

Strain matrix and twist-angle extraction from moire vectors

[3]

Spatially-varying / point-pinned constrained relaxation

[4]

  1. Halbertal, D. et al. Moire metrology of energy landscapes in van der Waals heterostructures. Nat. Commun. 12, 242 (2021). doi:10.1038/s41467-020-20428-1 – arXiv:2008.04835

  2. Halbertal, D. et al. Multilayered Atomic Relaxation in van der Waals Heterostructures. Phys. Rev. X 13, 011026 (2023). doi:10.1103/PhysRevX.13.011026 – arXiv:2206.06395

  3. Halbertal, D., Shabani, S., Pasupathy, A. N. & Basov, D. N. Extracting the Strain Matrix and Twist Angle from the Moire Superlattice in van der Waals Heterostructures. ACS Nano 16, 1471–1476 (2022). doi:10.1021/acsnano.1c09789

  4. Shabani, S., Halbertal, D., Wu, W., Chen, M., Liu, S., Hone, J., Yao, W., Basov, D. N., Zhu, X. & Pasupathy, A. N. Deep moire potentials in twisted transition metal dichalcogenide bilayers. Nature Physics 17, 720–725 (2021). doi:10.1038/s41567-021-01174-7 – arXiv:2008.07696

Citing the software itself

In addition to the methodology paper(s) above, please also cite the software when you use it in published work. The package is archived on Zenodo and has a concept DOI that always resolves to the latest version:

A machine-readable citation file is also provided as CITATION.cff; GitHub surfaces it via the “Cite this repository” button in the sidebar.