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) | 11.237 | 12.013 | 25.281 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.154 | 12.018 | 24.768 | 90.00 | 90.00 | 90.00 | -2321.237 eV | 0.47% | Download CIF |
| MACE-OFF | P212121 (19) | 11.065 | 11.751 | 24.893 | 90.00 | 90.00 | 90.00 | -237072.463 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 11.239 | 12.014 | 25.287 | 90.00 | 90.00 | 90.00 | -2311.064 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.335 | 12.076 | 24.067 | 90.00 | 90.00 | 90.00 | -2321.342 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.304 | 11.797 | 24.278 | 90.00 | 90.00 | 90.00 | -237072.230 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.453 | 12.020 | 24.517 | 90.00 | 90.00 | 90.00 | -2310.910 eV | 0.83% | 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.