HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 13.285 | 3.750 | 16.331 | 90.00 | 126.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.988 | 3.807 | 15.709 | 90.00 | 123.03 | 90.00 | -472.126 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 13.345 | 3.514 | 15.825 | 90.00 | 126.10 | 90.00 | -59635.796 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21/c (14) | 13.209 | 3.732 | 16.253 | 90.00 | 126.14 | 90.00 | -469.756 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.422 | 3.792 | 15.682 | 90.00 | 119.09 | 90.00 | -472.152 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.436 | 4.119 | 16.312 | 90.00 | 125.56 | 90.00 | -59635.606 kJ/mol | 4.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.712 | 4.300 | 16.252 | 90.00 | 126.08 | 90.00 | -469.715 eV | 4.51% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.