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) | 9.143 | 27.811 | 5.849 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.208 | 26.658 | 5.621 | 90.00 | 90.00 | 90.00 | -959.853 eV | 1.46% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.005 | 27.961 | 5.662 | 90.00 | 90.00 | 90.00 | -110298.553 kJ/mol | 0.88% | Download CIF |
| UMA Best | Pna21 (33) | 9.147 | 27.820 | 5.851 | 90.00 | 90.00 | 90.00 | -956.009 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.279 | 26.595 | 5.584 | 90.00 | 90.00 | 90.00 | -959.920 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.204 | 27.597 | 5.599 | 90.00 | 90.00 | 90.00 | -110298.547 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.293 | 27.459 | 5.807 | 90.00 | 90.00 | 90.00 | -955.987 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.