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) | 6.596 | 10.746 | 15.099 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.613 | 11.378 | 14.991 | 90.00 | 90.00 | 90.00 | -632.109 eV | 1.14% | Download CIF |
| MACE-OFF | P212121 (19) | 6.719 | 10.969 | 15.358 | 90.00 | 90.00 | 90.00 | -138099.433 kJ/mol | 0.94% | Download CIF |
| UMA | P212121 (19) | 6.761 | 11.057 | 15.452 | 90.00 | 90.00 | 90.00 | -637.493 eV | 1.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.530 | 11.376 | 15.360 | 90.00 | 90.00 | 90.00 | -631.868 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF Best | P212121 (19) | 6.770 | 10.971 | 15.178 | 90.00 | 90.00 | 90.00 | -138099.405 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.817 | 11.136 | 15.267 | 90.00 | 90.00 | 90.00 | -637.486 eV | 1.35% | 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.