Supporting data for the publication: https://arxiv.org/abs/2307.07210.

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.