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) | 8.142 | 11.568 | 27.012 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.844 | 10.731 | 26.791 | 90.00 | 90.00 | 90.00 | -1591.765 eV | 1.95% | Download CIF |
| MACE-OFF | P212121 (19) | 8.014 | 11.148 | 26.154 | 90.00 | 90.00 | 90.00 | -211491.651 kJ/mol | 1.40% | Download CIF |
| UMA Best | P212121 (19) | 8.119 | 11.431 | 26.852 | 90.00 | 90.00 | 90.00 | -1586.769 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.074 | 10.648 | 26.415 | 90.00 | 90.00 | 90.00 | -1591.299 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.034 | 10.995 | 26.328 | 90.00 | 90.00 | 90.00 | -211491.610 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.120 | 11.205 | 26.641 | 90.00 | 90.00 | 90.00 | -1586.912 eV | 0.80% | 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.