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 | P21212 (18) | 7.719 | 16.867 | 6.438 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P21212 (18) | 7.719 | 16.867 | 6.438 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21212 (18) | 7.528 | 16.257 | 6.486 | 90.00 | 90.00 | 90.00 | -109275.335 kJ/mol | 1.14% | Download CIF |
| UMA | P21212 (18) | 7.907 | 17.380 | 6.612 | 90.00 | 90.00 | 90.00 | -488.602 eV | 1.36% | Download CIF |
| GAFF+MACE | P21212 (18) | 7.719 | 16.867 | 6.438 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 7.526 | 16.248 | 6.489 | 90.00 | 90.00 | 90.00 | -109275.338 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21212 (18) | 7.897 | 17.597 | 6.559 | 90.00 | 90.00 | 90.00 | -488.595 eV | 1.42% | 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.