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 | Pbca (61) | 7.323 | 14.556 | 17.930 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.825 | 14.113 | 17.299 | 90.00 | 90.00 | 90.00 | -1299.742 eV | 2.24% | Download CIF |
| MACE-OFF | Pbca (61) | 6.709 | 14.399 | 17.610 | 90.00 | 90.00 | 90.00 | -199741.531 kJ/mol | 1.87% | Download CIF |
| UMA Best | Pbca (61) | 7.394 | 14.503 | 17.636 | 90.00 | 90.00 | 90.00 | -1295.503 eV | 0.49% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.820 | 14.124 | 17.290 | 90.00 | 90.00 | 90.00 | -1299.740 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.709 | 14.399 | 17.610 | 90.00 | 90.00 | 90.00 | -199741.531 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.505 | 14.448 | 17.417 | 90.00 | 90.00 | 90.00 | -1295.510 eV | 1.02% | 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.