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) | 3.853 | 8.636 | 51.669 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 3.895 | 8.597 | 51.443 | 90.00 | 90.00 | 90.00 | -1166.910 eV | 0.33% | Download CIF |
| MACE-OFF | P212121 (19) | 3.810 | 8.598 | 51.389 | 90.00 | 90.00 | 90.00 | -132873.730 kJ/mol | 0.35% | Download CIF |
| UMA | P212121 (19) | 3.980 | 8.639 | 51.480 | 90.00 | 90.00 | 90.00 | -1165.519 eV | 0.61% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.978 | 8.575 | 50.147 | 90.00 | 90.00 | 90.00 | -1166.794 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.081 | 8.569 | 47.174 | 90.00 | 90.00 | 90.00 | -132873.896 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.143 | 8.711 | 48.243 | 90.00 | 90.00 | 90.00 | -1165.458 eV | 2.50% | 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.