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) | 7.806 | 12.286 | 13.135 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.698 | 12.113 | 12.848 | 90.00 | 90.00 | 90.00 | -830.398 eV | 0.83% | Download CIF |
| MACE-OFF | P212121 (19) | 7.683 | 12.089 | 12.877 | 90.00 | 90.00 | 90.00 | -95400.505 kJ/mol | 0.86% | Download CIF |
| UMA Best | P212121 (19) | 7.794 | 12.293 | 13.092 | 90.00 | 90.00 | 90.00 | -826.566 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.506 | 12.173 | 13.052 | 90.00 | 90.00 | 90.00 | -830.389 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.459 | 12.263 | 13.058 | 90.00 | 90.00 | 90.00 | -95400.374 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.645 | 12.419 | 13.244 | 90.00 | 90.00 | 90.00 | -826.417 eV | 0.66% | 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.