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) | 15.474 | 17.514 | 7.395 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 15.468 | 17.521 | 7.435 | 90.00 | 90.00 | 90.00 | -1258.781 eV | 0.10% | Download CIF |
| MACE-OFF Best | P21212 (18) | 15.449 | 17.468 | 7.401 | 90.00 | 90.00 | 90.00 | -232794.600 kJ/mol | 0.08% | Download CIF |
| UMA | P21212 (18) | 15.678 | 17.750 | 7.455 | 90.00 | 90.00 | 90.00 | -1251.995 eV | 0.58% | Download CIF |
| GAFF+MACE | P21212 (18) | 15.399 | 17.018 | 7.649 | 90.00 | 90.00 | 90.00 | -1258.659 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 14.596 | 17.649 | 7.587 | 90.00 | 90.00 | 90.00 | -232794.573 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21212 (18) | 14.339 | 18.973 | 7.487 | 90.00 | 90.00 | 90.00 | -1251.400 eV | 2.82% | 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.