Data and code for "Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering"

It also contains databases with the results from density functional theory calculations that were used for constructing the NEP models. Databases The *.db files are databases with the results from density functional theory (DFT) calculations.

These are sqlite databases in ase format, see here for more information. The demo-database-access.py script illustrates the most basic access. Models The neuroevolution potential (NEP) models described in the publication can be found in the nep-*.txt files.