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) | 8.762 | 34.115 | 13.211 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.717 | 34.532 | 12.545 | 90.00 | 90.00 | 90.00 | -2679.166 eV | 1.13% | Download CIF |
| MACE-OFF | Pbca (61) | 8.595 | 33.847 | 13.164 | 90.00 | 90.00 | 90.00 | -322949.488 kJ/mol | 0.51% | Download CIF |
| UMA Best | Pbca (61) | 8.763 | 34.120 | 13.213 | 90.00 | 90.00 | 90.00 | -2668.199 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.185 | 34.799 | 13.180 | 90.00 | 90.00 | 90.00 | -2678.684 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.164 | 34.055 | 13.643 | 90.00 | 90.00 | 90.00 | -322949.276 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.259 | 34.523 | 13.743 | 90.00 | 90.00 | 90.00 | -2667.578 eV | 1.83% | 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.