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 | P21/m (11) | 5.983 | 6.230 | 6.080 | 90.00 | 114.23 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 5.873 | 6.198 | 5.965 | 90.00 | 115.68 | 90.00 | -137.303 eV | 0.84% | Download CIF |
| MACE-OFF | P21/m (11) | 6.027 | 6.045 | 6.079 | 90.00 | 107.61 | 90.00 | -18498.881 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/m (11) | 5.984 | 6.228 | 6.077 | 90.00 | 114.20 | 90.00 | -136.271 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.941 | 6.320 | 6.104 | 90.00 | 117.24 | 90.00 | -137.246 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.872 | 6.251 | 6.069 | 90.00 | 114.48 | 90.00 | -18498.721 kJ/mol | 0.42% | Download CIF |
| GAFF+UMA | P21 (4) | 6.056 | 6.265 | 6.131 | 90.00 | 116.45 | 90.00 | -136.165 eV | 0.64% | 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.