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) | 4.983 | 8.181 | 20.163 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.108 | 8.180 | 20.167 | 90.00 | 90.00 | 90.00 | -542.246 eV | 0.42% | Download CIF |
| MACE-OFF | P212121 (19) | 4.834 | 8.168 | 20.037 | 90.00 | 90.00 | 90.00 | -105376.731 kJ/mol | 0.63% | Download CIF |
| UMA | P212121 (19) | 5.096 | 8.293 | 20.443 | 90.00 | 90.00 | 90.00 | -541.638 eV | 0.84% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.011 | 8.142 | 20.734 | 90.00 | 90.00 | 90.00 | -542.153 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.622 | 8.076 | 20.685 | 90.00 | 90.00 | 90.00 | -105376.646 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.090 | 8.177 | 20.947 | 90.00 | 90.00 | 90.00 | -541.578 eV | 1.01% | 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.