Numerical pair potentials for FSMP-kMC: benzene carboxylic acid monolayers

Precalculated intermolecular pair potentials for benzene carboxylic acid monolayers, in the compact binary format read directly by the FSMP-kMC simulation engine (https://github.com/IakOBiaN/fsmp-kmc). Each file tabulates the interaction energy of two rigid, coplanar molecules against the centre-to-centre distance and the two molecular orientations, E(r, alpha1, alpha2). Simulating with a table instead of evaluating a force field at every step is what makes a DFT-quality interaction affordable in aMonte Carlo run, and it is the input the FSMP-kMC method needs to compute the free energy, entropy and chemical potential of a dense monolayer. The set covers trimesic acid in two models (the simplified analytic model of the 2020 study, and an atomistic model with DFT-derived partial charges) and terephthalic, isophthalic and phthalic acid. Grids range from 66 MB to 2.2 GB; they are stored as 32-bit floats, and those of molecules with a rotational symmetry keep a single averaged period. The included README.txt documents every file, the grid parameters, the binary format down to the byte offsets, and how to use a file with the program. Reader and packer implementations are part of the FSMP-kMC repository, which also ships a small demonstration grid, so the program can be tried without downloading anything from here.