Directory content:
|   basis set_compare.xlsx
|   Readme.txt
|   
+---ala_alpha
|   +---3.4545 38-7
|   |       38_7_ala_alpha.cif
|   |       38_7_ala_alpha.xyz
|   |       
|   +---3.5000 7-4
|   |       ...
|   +---3.6000 18-11
|   |       ...
|   +---3.6154 47-29
|   |       ...
|   +---3.6667 11-4
|   |       ...
|   \---3.7500 15-4
|           ...
|
\---ala_pi
    +---4.3333 13-9
    |       ...
    +---4.400 22-9
    |       ...
    +---4.4615 58-9
    |       ...
    \---4.5000 9-5
            ...

* Readme.txt - this file.

* basis set_compare.xlsx – Table containing data for optimized alpha-conformation structures of Poly(Ala) and energy minima properties for pi- and alpha-helices, obtained by interpolating properties of structures with rational Q values using SciPy's Makima interpolation.
  
* The ala_alpha and ala_pi folders contain structures for alpha-helical and pi-helical conformations in energy minima regions. Folder names follow the format "Qaa q-p", where Qaa is the number of amino acid residues per turn (fixed during optimization), and q and p are symmetry group parameters in crystallographic notation. Structures are provided in *.xyz, and *.cif formats. These are periodic structures optimized using CRYSTAL17.