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 | Pbca (61) | 7.724 | 16.034 | 10.513 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.804 | 15.600 | 10.111 | 90.00 | 90.00 | 90.00 | -869.702 eV | 1.26% | Download CIF |
| MACE-OFF | Pbca (61) | 7.382 | 15.775 | 10.363 | 90.00 | 90.00 | 90.00 | -110970.242 kJ/mol | 1.24% | Download CIF |
| UMA | Pbca (61) | 7.649 | 16.112 | 10.362 | 90.00 | 90.00 | 90.00 | -867.300 eV | 0.48% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.783 | 15.568 | 10.106 | 90.00 | 90.00 | 90.00 | -869.704 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.379 | 15.717 | 10.337 | 90.00 | 90.00 | 90.00 | -110970.306 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 7.715 | 16.046 | 10.253 | 90.00 | 90.00 | 90.00 | -867.282 eV | 0.45% | 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.