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) | 8.028 | 25.133 | 14.140 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.788 | 25.097 | 13.971 | 90.00 | 90.00 | 90.00 | -1808.685 eV | 0.72% | Download CIF |
| MACE-OFF | Pbca (61) | 7.560 | 24.999 | 14.045 | 90.00 | 90.00 | 90.00 | -211981.902 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 7.850 | 25.146 | 14.069 | 90.00 | 90.00 | 90.00 | -1803.305 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.137 | 29.025 | 13.294 | 90.00 | 90.00 | 90.00 | -1809.777 eV | 5.43% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.557 | 24.625 | 14.104 | 90.00 | 90.00 | 90.00 | -211981.632 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.843 | 24.835 | 14.159 | 90.00 | 90.00 | 90.00 | -1802.794 eV | 0.60% | 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.