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) | 10.152 | 9.311 | 10.251 | 90.00 | 97.54 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.152 | 9.311 | 10.251 | 90.00 | 97.54 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.743 | 9.012 | 9.640 | 90.00 | 97.86 | 90.00 | -142327.640 kJ/mol | 2.23% | Download CIF |
| UMA | P21/c (14) | 10.435 | 9.558 | 10.518 | 90.00 | 97.44 | 90.00 | -520.802 eV | 1.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.152 | 9.311 | 10.251 | 90.00 | 97.54 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.198 | 8.408 | 9.450 | 90.00 | 130.37 | 90.00 | -71163.813 kJ/mol | 12.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.853 | 9.559 | 10.510 | 90.00 | 130.52 | 90.00 | -260.373 eV | 9.33% | 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.