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) | 11.246 | 16.311 | 25.345 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.032 | 16.130 | 24.621 | 90.00 | 90.00 | 90.00 | -2747.468 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 11.245 | 16.225 | 25.166 | 90.00 | 90.00 | 90.00 | -310505.550 kJ/mol | 0.21% | Download CIF |
| UMA Best | P212121 (19) | 11.255 | 16.318 | 25.358 | 90.00 | 90.00 | 90.00 | -2741.066 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.243 | 14.904 | 25.650 | 90.00 | 90.00 | 90.00 | -2747.155 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.477 | 14.845 | 25.244 | 90.00 | 90.00 | 90.00 | -310505.327 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.571 | 14.966 | 25.956 | 90.00 | 90.00 | 90.00 | -2740.127 eV | 2.26% | 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.