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) | 6.137 | 25.281 | 16.008 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.195 | 24.781 | 15.031 | 90.00 | 90.00 | 90.00 | -1650.892 eV | 1.50% | Download CIF |
| MACE-OFF | Pbca (61) | 6.052 | 24.901 | 15.506 | 90.00 | 90.00 | 90.00 | -219598.484 kJ/mol | 1.00% | Download CIF |
| UMA Best | Pbca (61) | 6.138 | 25.289 | 16.009 | 90.00 | 90.00 | 90.00 | -1643.198 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.213 | 24.829 | 14.965 | 90.00 | 90.00 | 90.00 | -1650.920 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.145 | 25.120 | 15.246 | 90.00 | 90.00 | 90.00 | -219598.464 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.243 | 25.442 | 15.572 | 90.00 | 90.00 | 90.00 | -1643.005 eV | 0.85% | 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.