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 | P212121 (19) | 6.889 | 9.684 | 12.719 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.836 | 9.778 | 12.308 | 90.00 | 90.00 | 90.00 | -552.453 eV | 0.83% | Download CIF |
| MACE-OFF | P212121 (19) | 6.835 | 9.453 | 12.495 | 90.00 | 90.00 | 90.00 | -76618.912 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 6.867 | 9.786 | 12.871 | 90.00 | 90.00 | 90.00 | -548.424 eV | 0.43% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.312 | 9.987 | 12.498 | 90.00 | 90.00 | 90.00 | -551.856 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.546 | 9.891 | 12.100 | 90.00 | 90.00 | 90.00 | -76618.798 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.726 | 10.202 | 12.599 | 90.00 | 90.00 | 90.00 | -548.305 eV | 1.44% | 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.