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) | 8.299 | 8.625 | 25.018 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.321 | 8.616 | 24.867 | 90.00 | 90.00 | 90.00 | -1180.614 eV | 0.16% | Download CIF |
| MACE-OFF | P212121 (19) | 8.219 | 8.508 | 24.776 | 90.00 | 90.00 | 90.00 | -138804.166 kJ/mol | 0.55% | Download CIF |
| UMA Best | P212121 (19) | 8.300 | 8.625 | 25.029 | 90.00 | 90.00 | 90.00 | -1177.751 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.320 | 8.470 | 25.417 | 90.00 | 90.00 | 90.00 | -1180.681 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.049 | 8.486 | 24.915 | 90.00 | 90.00 | 90.00 | -138804.014 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.247 | 8.558 | 25.218 | 90.00 | 90.00 | 90.00 | -1177.697 eV | 0.37% | 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.