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 (4) | 10.558 | 4.810 | 13.417 | 90.00 | 104.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.859 | 4.667 | 13.010 | 90.00 | 109.40 | 90.00 | -433.397 eV | 1.95% | Download CIF |
| MACE-OFF | P21 (4) | 10.458 | 4.810 | 13.268 | 90.00 | 104.35 | 90.00 | -46486.112 kJ/mol | 0.35% | Download CIF |
| UMA Best | P21 (4) | 10.574 | 4.810 | 13.437 | 90.00 | 104.32 | 90.00 | -432.185 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 10.724 | 4.625 | 12.802 | 90.00 | 105.41 | 90.00 | -433.243 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.314 | 4.787 | 13.335 | 90.00 | 102.44 | 90.00 | -46486.078 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21 (4) | 10.364 | 4.774 | 13.583 | 90.00 | 101.85 | 90.00 | -432.143 eV | 0.87% | 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.