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) | 10.804 | 14.350 | 22.295 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.449 | 14.264 | 22.004 | 90.00 | 90.00 | 90.00 | -2204.922 eV | 0.87% | Download CIF |
| MACE-OFF | P212121 (19) | 10.558 | 14.059 | 21.909 | 90.00 | 90.00 | 90.00 | -243069.153 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 10.780 | 14.306 | 22.321 | 90.00 | 90.00 | 90.00 | -2193.768 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.363 | 14.106 | 22.474 | 90.00 | 90.00 | 90.00 | -2204.522 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.364 | 13.903 | 22.375 | 90.00 | 90.00 | 90.00 | -243068.795 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.458 | 14.080 | 22.652 | 90.00 | 90.00 | 90.00 | -2193.625 eV | 1.11% | 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.