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) | 6.226 | 7.681 | 12.211 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 6.230 | 7.844 | 12.140 | 90.00 | 90.00 | 90.00 | -403.215 eV | 0.46% | Download CIF |
| MACE-OFF | P212121 (19) | 6.104 | 8.037 | 12.016 | 90.00 | 90.00 | 90.00 | -71198.969 kJ/mol | 1.37% | Download CIF |
| UMA | P212121 (19) | 6.452 | 7.758 | 12.203 | 90.00 | 90.00 | 90.00 | -401.603 eV | 0.79% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.901 | 8.168 | 10.283 | 90.00 | 90.00 | 90.00 | -401.877 eV | 8.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.621 | 9.697 | 10.797 | 90.00 | 90.00 | 90.00 | -71200.616 kJ/mol | 7.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.491 | 8.499 | 11.837 | 90.00 | 90.00 | 90.00 | -400.678 eV | 3.00% | 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.