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) | 8.356 | 14.460 | 15.504 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.462 | 14.344 | 14.996 | 90.00 | 90.00 | 90.00 | -1223.923 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 8.282 | 14.253 | 15.280 | 90.00 | 90.00 | 90.00 | -157541.393 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 8.356 | 14.462 | 15.501 | 90.00 | 90.00 | 90.00 | -1219.709 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.471 | 14.329 | 14.991 | 90.00 | 90.00 | 90.00 | -1223.933 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.322 | 14.061 | 15.285 | 90.00 | 90.00 | 90.00 | -157541.335 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.417 | 14.203 | 15.404 | 90.00 | 90.00 | 90.00 | -1219.475 eV | 0.53% | 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.