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) | 9.253 | 12.558 | 15.862 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.136 | 12.181 | 15.501 | 90.00 | 90.00 | 90.00 | -1217.226 eV | 1.09% | Download CIF |
| MACE-OFF | P212121 (19) | 9.040 | 12.256 | 15.275 | 90.00 | 90.00 | 90.00 | -134508.257 kJ/mol | 1.40% | Download CIF |
| UMA Best | P212121 (19) | 9.246 | 12.481 | 15.701 | 90.00 | 90.00 | 90.00 | -1212.694 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.185 | 12.306 | 15.422 | 90.00 | 90.00 | 90.00 | -1217.110 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.118 | 12.392 | 15.293 | 90.00 | 90.00 | 90.00 | -134508.178 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.239 | 12.469 | 15.587 | 90.00 | 90.00 | 90.00 | -1212.681 eV | 0.43% | 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.