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####                                                                       ####
####       ACCURATE, AFFORDABLE, AND GENERALISABLE MACHINE LEARNING        ####
####       SIMULATIONS OF TRANSITION METAL X-RAY ABSORPTION SPECTRA        ####
####               USING THE XANESNET DEEP NEURAL NETWORK                  ####
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####                   C. D. Rankine ~ T. J. Penfold                       ####
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#######################
# ARCHIVE DESCRIPTION #
#######################

The dataset directory `datasets` contains nine first-row transition metal
(Ti--Zn) dataset subdirectories; each contains three datasets: `default`,
`preconv`, and `totalconv`. The first (`default`) contains the absorption
cross-sections as calculated in FDMNES without any preprocessing. The
second (`preconv`) contains the absorption cross-sections convoluted with
a simple Lorentzian (details are in the SI for this Article); this is the
dataset used throughout. The third (`totalconv`) contains the absorption
cross-sections convoluted with an arctangent convolutional model (details
are in the SI for this Article).

The three dataset directories - `default`, `preconv`, and `totalconv` -
contain four subdirectories each: `xyz_train`, `xanes_train`, `xyz_test`,
and `xanes_test`. The xyz (X) directories contain the samples: the 
Cartesian coordinates in .xyz format. The XANES (Y) directories contain the
labels: the XANES spectra in .txt format (matching the typical FDMNES output
formatting). 

#######################
#  ARCHIVE STRUCTURE  # 
#######################

> datasets
  > ti
    > default
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > preconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > totalconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
  > v
    > default
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > preconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > totalconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
  > cr
    > default
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > preconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > totalconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
  > mn
    > default
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > preconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > totalconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
  > fe
    > default
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > preconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > totalconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
  > co
    > default
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > preconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > totalconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
  > ni
    > default
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > preconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > totalconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
  > cu
    > default
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > preconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > totalconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
  > zn
    > default
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > preconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test
    > totalconv
      > xanes_train
      > xanes_test
      > xyz_train
      > xyz_test