The archive file pdga_pd1.tar.gz contains input files 
for the codes CP2K and FHI-AMD to reproduce the results presented in the 
manuscript:

Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111)
A. V. Yakutovich, J. Hoja, D. Passerone, Alexandre Tkatchenko, C. A. Pignedoli
J. Am. Chem. Soc., 140, 1401-1408 (2018) DOI: 10.1021/jacs.7b10980

The files are subdivided in directories named after the figures/tables of the manuscript.

List of input files directories
fig-2
containing subdirs: d  e

fig-3
containing subdirs: a  b  c  d

fig-4:
containing subdirs: a  b  d  e

fig-5:
containing subdirs and file: inp  out  WALK1  WALK2

fig-6:
containing subdirs: beef-vdw  optB88-vdw  pbe  pbe-d3  pbe-d3_rvv10_cell_params  
pbe-mbd-surf  pbe-vdw-surf  revpbe-d3  rvv10-vdw

fig-s2:
containing subdirs: a  b

fig-s3:
containing subdirs: 9ep-molec  ga1-layers  ga3-layers 
 pd1-layers  pd3-layers  plot_rVSs.plt  r-line  s-line

fig-s6:
containing subdirs and file: inp  WALK1  WALK2

table-s1:
containing subdirs and file: beef-vdw  optB88-vdw  pbe  pbe-d3  revpbe-d3  rvv10-vdw  table.tex

table-s2:
containing subdirs and file: beef-vdw  optB88-vdw  pbe  pbe-d3  pbe-d3_rvv10_cell_params  
pbe-mbd-surf  pbe-vdw-surf  revpbe-d3  rvv10-vdw  table.tex

table-s3:
containing subdirs and file: pdga-dielectric.out  pdga-dielectric_x_x.dat  table.tex

table-s4:
containing subdirs and file: pdga-opt-pbe-mbdsurf.out  pdga-opt-pbe.out  pdga-opt-pbe-vdwsurf.out  table.tex

Input files of calculations performed with the FHI-AMD code are contained in the output files