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) | 9.026 | 13.580 | 16.002 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.831 | 13.321 | 15.573 | 90.00 | 90.00 | 90.00 | -1376.956 eV | 1.12% | Download CIF |
| MACE-OFF | P212121 (19) | 8.803 | 13.209 | 15.589 | 90.00 | 90.00 | 90.00 | -137697.102 kJ/mol | 1.30% | Download CIF |
| UMA Best | P212121 (19) | 8.931 | 13.334 | 15.880 | 90.00 | 90.00 | 90.00 | -1369.706 eV | 0.60% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.798 | 13.323 | 15.624 | 90.00 | 90.00 | 90.00 | -1376.935 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.784 | 13.245 | 15.555 | 90.00 | 90.00 | 90.00 | -137697.127 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.862 | 13.503 | 15.794 | 90.00 | 90.00 | 90.00 | -1369.712 eV | 0.61% | 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.