This repository contains scripts and data supporting the manuscript

Chemical Origins of Non-Bonded Interactions Within and Between Solids.

Directory Structure

Most figure directories follow the same layout:

• 01_inputs/: Q-Chem, QC-PBC, and Quantum Espresso input files.
• 02_outputs/: Raw output files from calculations.
• 03_data/: Parsed data used directly by plotting scripts.
• plot_*.py or make_*.py: Figure-generation scripts.

Top-level directories:

• fig_2_molecular_crystals/: Molecular crystal EDA data and Figure 2 plotting script.
• fig_3_twisted_bilayers/: MoS2/WSe2 twisted bilayer EDA, band data, helper modules, and Figure 3 plotting scripts.
• fig_4_perovskite_heterostructures/: 1_Li/1_Na perovskite heterostructure EDA, Mulliken data, and Figure 4 plotting script.
• fig_s1_water_adsorption/: Water adsorption EDA data and Figure S1 plotting script.
• fig_s2_bilayer_soc/: Bilayer band structures with and without SOC and Figure S2 plotting script.
• fig_s3_perovskite_soc/: Perovskite band structures with and without SOC and Figure S3 plotting script.
• tab_s1_noble_gas_model/: Noble-gas model inputs, outputs, JSON data, and table-generation script.
• tab_s2_dimer_eda/: Dimer EDA output files for Table S2.

Requirements

The plotting scripts expect Python with:

• numpy
• scipy
• matplotlib

Several scripts enable LaTeX rendering through Matplotlib, so a working LaTeX installation is required for exact reproduction.

Run each plotting script from inside its figure directory, because most scripts use relative paths such as 03_data/....

Notes

Table S2 was generated from the data in tab_s2_dimer_eda without additional scripts

The data for Table S3 is collated alongside the generation of Figure 2 in fig_2_molecular_crystals/

The data for Table S4 is compiled from the following files in fig_3_twisted_bilayers/02_outputs/ without additional scripts:

• qcpbc_eda_441_outputs/ABSe_MoS2WSe2_6_3363705.out
• qcpbc_eda_551_kpath_outputs/ABSe_MoS2WSe2_6_3658590.out
• qcpbc_eda_661_outputs/ABSe_cp_5595815.out
• qcpbc_eda_771_outputs/ABSe_begin_cp_5596813.out