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) | 6.601 | 11.292 | 24.499 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.356 | 11.017 | 23.677 | 90.00 | 90.00 | 90.00 | -1196.821 eV | 1.58% | Download CIF |
| MACE-OFF | P212121 (19) | 6.532 | 11.276 | 24.169 | 90.00 | 90.00 | 90.00 | -136805.175 kJ/mol | 0.42% | Download CIF |
| UMA Best | P212121 (19) | 6.599 | 11.298 | 24.503 | 90.00 | 90.00 | 90.00 | -1191.026 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.980 | 10.920 | 22.262 | 90.00 | 90.00 | 90.00 | -1196.849 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.162 | 10.746 | 22.240 | 90.00 | 90.00 | 90.00 | -136805.255 kJ/mol | 3.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.121 | 11.161 | 22.965 | 90.00 | 90.00 | 90.00 | -1190.730 eV | 2.55% | 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.