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 | Pna21 (33) | 13.330 | 7.230 | 11.752 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.063 | 7.390 | 11.459 | 90.00 | 90.00 | 90.00 | -799.207 eV | 1.12% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.090 | 7.040 | 11.394 | 90.00 | 90.00 | 90.00 | -75124.089 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pna21 (33) | 13.346 | 7.238 | 11.759 | 90.00 | 90.00 | 90.00 | -795.645 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.960 | 7.541 | 11.706 | 90.00 | 90.00 | 90.00 | -799.066 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.909 | 7.120 | 11.432 | 90.00 | 90.00 | 90.00 | -75124.046 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.116 | 7.381 | 11.742 | 90.00 | 90.00 | 90.00 | -795.533 eV | 0.63% | 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.