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) | 7.074 | 14.120 | 24.910 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.074 | 14.120 | 24.910 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 7.002 | 13.779 | 24.575 | 90.00 | 90.00 | 90.00 | -202850.722 kJ/mol | 0.80% | Download CIF |
| UMA | Pbca (61) | 7.095 | 14.137 | 24.968 | 90.00 | 90.00 | 90.00 | -1743.536 eV | 0.11% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.074 | 14.120 | 24.910 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.254 | 13.638 | 23.770 | 90.00 | 90.00 | 90.00 | -202850.791 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.047 | 14.060 | 23.251 | 90.00 | 90.00 | 90.00 | -1742.632 eV | 3.47% | 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.