Supplementary Information for:
"Reliable crystal structure predictions from first principles" by Rahul Nikhar and Krzysztof Szalewicz

The SI includes one file and two folders:

1. README.txt (this file).

2. The 'fullPES@CSP_polymorph_list' folder contains:
- 14 folders that contains 
  - a folder 'cifs' which has crystallographic information files (.cif) from the
    CSP. The number of cif files in 'cifs' folder are different for different
    systems, except for MOLPAK CSPs runs for which only top 50 polymorphs are given.
  - a comma-separated values files (.CSV) containing information about rank, density, 
    and lattice energy of the CSP.

3. The 'fullPES@CSP_PES' folder contains:
- 16 folders that contains:
  - A folder 'codes' which includes the program PES.f90 for calculating the interaction
    energy at an arbitrary grid point.
  - The remaining 15 folders are for each system studied and contains the 
    intermolecular parameters of PESs developed in the present work in fit_inter.dat file,
    name.input_long file (contains the starting geometry used in PES development), and
    fit_report.out (human readable format of the PES).
=============================================================================================================

Usage of PES.f90 to calculate PES energy at any arbitrary dimer configuration:

Step 1: compile the package using the following commands
$ ifort -o PES PES.f90
or
$ gfortran -o PES PES.f90

Step 2: After successful compilation, the codes directory will have one executable (PES).
-- R/Euler case (R/Euler parameters in file name.Euler):
$ ./PES name Euler
-- xyz case (xyz parameters in name.xyz):
$ ./PES name xyz
where, name: name of the system in name.input_long file.

Examples (input data can be stacked and calculations will be performed for all sets):
---------
-- R/Euler case and the methanol.Euler file contains lines:
3.52681922    71.00719   207.44532   299.40559    79.15888   146.26526
3.66994472    42.44255   214.24470   152.22081    96.12462   149.13254
The output should be
E_int=  -4.4161846323 [kcal/mol]
E_int=  -4.3990322598 [kcal/mol]

-- xyz case and methanol.Euler contains lines (comments staring with # not needed):
 8    0.2349047   0.5892740   0.2723798   # monomer A atom O
 1    0.4701440   0.4035387   1.1854022   # monomer A atom H
 6   -0.2541178  -0.5925896  -0.3324552   # monomer A atom C
 1    0.5064989  -1.3786214  -0.3788632   # monomer A atom H
 1   -0.5395246  -0.3320675  -1.3503665   # monomer A atom H
 1   -1.1376161  -0.9849433   0.1820008   # monomer A atom H
 8    0.5751690  -0.1188067   3.1639413   # monomer B atom O
 1    1.2981726  -0.1800742   3.7939867   # monomer B atom H
 6   -0.6313526   0.1250315   3.8615218   # monomer B atom C
 1   -0.8949686  -0.6989951   4.5323601   # monomer B atom H
 1   -1.4157838   0.2208735   3.1125530   # monomer B atom H
 1   -0.5936844   1.0541031   4.4399530   # monomer B atom H
The output should be
E_int=  -4.4161845720 [kcal/mol]