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) | 8.778 | 22.710 | 8.880 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 8.783 | 22.663 | 8.839 | 90.00 | 90.00 | 90.00 | -1172.168 eV | 0.12% | Download CIF |
| MACE-OFF | Pbca (61) | 8.664 | 22.381 | 8.778 | 90.00 | 90.00 | 90.00 | -165832.666 kJ/mol | 0.65% | Download CIF |
| UMA | Pbca (61) | 8.923 | 9.151 | 22.291 | 90.00 | 90.00 | 90.00 | -1165.856 eV | 35.40% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.192 | 29.065 | 8.885 | 90.00 | 90.00 | 90.00 | -1171.092 eV | 7.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.853 | 28.985 | 8.836 | 90.00 | 90.00 | 90.00 | -165831.672 kJ/mol | 8.34% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.246 | 28.799 | 8.868 | 90.00 | 90.00 | 90.00 | -1165.221 eV | 7.40% | 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.