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) | 6.342 | 11.178 | 30.395 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.140 | 11.214 | 30.146 | 90.00 | 90.00 | 90.00 | -1440.521 eV | 0.72% | Download CIF |
| MACE-OFF | P212121 (19) | 6.114 | 11.070 | 29.419 | 90.00 | 90.00 | 90.00 | -158246.142 kJ/mol | 1.30% | Download CIF |
| UMA Best | P212121 (19) | 6.281 | 11.180 | 30.265 | 90.00 | 90.00 | 90.00 | -1433.258 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.131 | 11.216 | 30.129 | 90.00 | 90.00 | 90.00 | -1440.541 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.138 | 11.057 | 29.235 | 90.00 | 90.00 | 90.00 | -158246.161 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.311 | 11.191 | 29.915 | 90.00 | 90.00 | 90.00 | -1433.231 eV | 0.36% | 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.