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) | 9.678 | 26.040 | 10.127 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.740 | 26.355 | 10.078 | 90.00 | 90.00 | 90.00 | -1508.976 eV | 0.39% | Download CIF |
| MACE-OFF | Pbca (61) | 9.410 | 26.374 | 9.660 | 90.00 | 90.00 | 90.00 | -310417.450 kJ/mol | 1.44% | Download CIF |
| UMA | Pbca (61) | 9.703 | 26.410 | 10.223 | 90.00 | 90.00 | 90.00 | -1501.655 eV | 0.44% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.860 | 25.327 | 10.242 | 90.00 | 90.00 | 90.00 | -1509.178 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.666 | 24.106 | 10.490 | 90.00 | 90.00 | 90.00 | -310416.515 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.770 | 24.887 | 10.590 | 90.00 | 90.00 | 90.00 | -1501.231 eV | 1.66% | 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.