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) | 13.158 | 28.926 | 5.793 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 13.393 | 26.091 | 5.876 | 90.00 | 90.00 | 90.00 | -1442.674 eV | 2.17% | Download CIF |
| MACE-OFF | P21212 (18) | 12.986 | 27.803 | 5.735 | 90.00 | 90.00 | 90.00 | -157869.645 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21212 (18) | 13.154 | 28.916 | 5.792 | 90.00 | 90.00 | 90.00 | -1438.459 eV | 0.01% | Download CIF |
| GAFF+MACE | P21212 (18) | 13.324 | 26.235 | 5.887 | 90.00 | 90.00 | 90.00 | -1442.660 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 13.032 | 27.958 | 5.763 | 90.00 | 90.00 | 90.00 | -157869.590 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21212 (18) | 13.164 | 28.639 | 5.771 | 90.00 | 90.00 | 90.00 | -1438.399 eV | 0.23% | 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.