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 | P212121 (19) | 7.556 | 10.184 | 19.235 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.376 | 9.952 | 19.203 | 90.00 | 90.00 | 90.00 | -907.533 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 7.439 | 9.900 | 18.943 | 90.00 | 90.00 | 90.00 | -162495.640 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 7.550 | 10.237 | 19.728 | 90.00 | 90.00 | 90.00 | -904.310 eV | 0.52% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.309 | 19.167 | 10.082 | 90.00 | 90.00 | 90.00 | -907.555 eV | 23.18% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.309 | 18.425 | 10.476 | 90.00 | 90.00 | 90.00 | -162495.423 kJ/mol | 21.62% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.176 | 20.271 | 10.559 | 90.00 | 90.00 | 90.00 | -904.287 eV | 24.86% | 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.