README.md

Supporting data for the publication: https://doi.org/10.1103/PhysRevB.108.235403.

Data pubished to Materials Data Facility: https://commons.datacite.org/doi.org/10.18126/otff-eyc8

Links to recommended files:

1. Interlayer energy of bilayer graphene from QMC:

   • 0_interlayer_energy/data/qmc.csv

2. Kolmogorov-Crespi potential parameters for LAMMPS

• Near equilibrium interlayer spacing (for relaxation calculations):
  • 1_kc_fitting/fit/QMC_kT0.004/CC_QMC.KC
• Large interlayer spacing (for binding energy calculations):
  • 1_kc_fitting/fit/QMC_kTinf/CC_QMC.KC

3. Relaxed twisted bilayer graphene structure from QMC-trained potential:
   • 2_optimized_geometry/kc_qmc/0-99/poscar_hex.txt

Explanation of directories:

0_interlayer_energy : Workflows and raw data from quantum Monte Carlo calculations of the interlayer energy.

1_kc_fitting: scripts and plots from the fits of the raw data to a Kolmogorov-Crespi model.

2_optimized_geometry: Minimum energy structures computed using the Kolmogorov-Crespi potential.

3_letb: Tight-binding calculations of the band structure of the above geometries.