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) | 6.677 | 7.275 | 25.034 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.889 | 8.395 | 24.557 | 90.00 | 90.00 | 90.00 | -832.900 eV | 4.85% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.695 | 7.304 | 24.961 | 90.00 | 90.00 | 90.00 | -109349.977 kJ/mol | 0.16% | Download CIF |
| UMA | P212121 (19) | 6.624 | 7.457 | 25.117 | 90.00 | 90.00 | 90.00 | -830.520 eV | 0.61% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.178 | 8.046 | 23.455 | 90.00 | 90.00 | 90.00 | -831.724 eV | 4.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.591 | 8.072 | 22.914 | 90.00 | 90.00 | 90.00 | -109349.426 kJ/mol | 3.45% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.968 | 8.215 | 23.298 | 90.00 | 90.00 | 90.00 | -829.746 eV | 4.03% | 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.