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) | 8.164 | 12.314 | 34.292 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.885 | 12.172 | 34.028 | 90.00 | 90.00 | 90.00 | -2292.706 eV | 0.89% | Download CIF |
| MACE-OFF | Pbca (61) | 8.009 | 11.835 | 33.543 | 90.00 | 90.00 | 90.00 | -233314.815 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pbca (61) | 8.162 | 12.244 | 34.243 | 90.00 | 90.00 | 90.00 | -2283.553 eV | 0.12% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.852 | 12.368 | 33.900 | 90.00 | 90.00 | 90.00 | -2292.541 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.984 | 12.111 | 33.455 | 90.00 | 90.00 | 90.00 | -233314.432 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.103 | 12.353 | 33.892 | 90.00 | 90.00 | 90.00 | -2283.379 eV | 0.37% | 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.