Table 1 Visualizing the difference between the information in the GNNs input versus LLMs input for NaCl and AcBrO

abc:

3.502190

3.502190

NaCl is Tetraauricupride structured and crystallizes in the cubic Pm3m space group. Na¹⁺ is bonded in a body-centered cubic geometry to eight equivalent Cl^1-atoms. All Na-Cl bond lengths are 3.03 A. Cl^1- is bonded in a body-centered cubic geometry to eight equivalent Na¹⁺ atoms.

3.502190

angles :

90.000000

90.000000

90.000000

pbc:

True True

True

0 Na

0.000000

0.000000

0.000000

1 Cl

0.500000

0.500000

0.500000

abc:

4.310370

4.310370

AcOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Ac³⁺ is bonded in a 4-coordinate geometry to four equivalent O^2- and five equivalent Br^1- atoms. All ˚ Ac–O bond lengths are 2.49 A. ˚There are four shorter (3.40 A)˚ and one longer (3.54 A) Ac–Br bond length. O^2- is bonded to four equivalent Ac³⁺ atoms to form a mixture of corner and edge-sharing OAc₄ tetrahedra. Br^1- is bonded in a 5-coordinate geometry to five equivalent Ac³⁺ atoms.

7.542774

angles :

90.000000

90.000000

90.000000

pbc:

True True

True

Sites(6)

0Ac

0.000000

0.500000

0.834970

1Ac

0.500000

0.000000

0.165030

2Br

0.500000

0.000000

0.634694

3Br

0.000000

0.500000

0.365306

4O

0.000000

0.000000

0.000000

5O

0.500000

0.500000

0.000000