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) | 7.381 | 10.802 | 22.132 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.275 | 10.685 | 21.867 | 90.00 | 90.00 | 90.00 | -1228.581 eV | 0.62% | Download CIF |
| MACE-OFF | P212121 (19) | 7.284 | 10.535 | 21.906 | 90.00 | 90.00 | 90.00 | -126832.368 kJ/mol | 0.80% | Download CIF |
| UMA Best | P212121 (19) | 7.383 | 10.805 | 22.138 | 90.00 | 90.00 | 90.00 | -1222.381 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.152 | 10.756 | 22.154 | 90.00 | 90.00 | 90.00 | -1228.397 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.038 | 10.637 | 22.547 | 90.00 | 90.00 | 90.00 | -126832.261 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.090 | 10.887 | 22.817 | 90.00 | 90.00 | 90.00 | -1222.309 eV | 1.31% | 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.