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) | 7.622 | 15.854 | 16.370 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.470 | 14.956 | 16.071 | 90.00 | 90.00 | 90.00 | -1239.946 eV | 1.58% | Download CIF |
| MACE-OFF | Pbca (61) | 7.602 | 12.888 | 17.232 | 90.00 | 90.00 | 90.00 | -131200.966 kJ/mol | 4.04% | Download CIF |
| UMA | Pbca (61) | 7.475 | 15.706 | 16.410 | 90.00 | 90.00 | 90.00 | -1235.115 eV | 0.52% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.489 | 15.509 | 15.723 | 90.00 | 90.00 | 90.00 | -1239.897 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.338 | 15.447 | 16.120 | 90.00 | 90.00 | 90.00 | -132899.286 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 7.632 | 15.760 | 16.076 | 90.00 | 90.00 | 90.00 | -1234.961 eV | 0.42% | 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.