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/c (14) | 7.613 | 8.212 | 23.989 | 90.00 | 94.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.166 | 8.287 | 23.328 | 90.00 | 97.06 | 90.00 | -930.818 eV | 1.83% | Download CIF |
| MACE-OFF | P21/c (14) | 7.528 | 7.987 | 23.970 | 90.00 | 94.72 | 90.00 | -142109.846 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 7.616 | 8.214 | 24.020 | 90.00 | 94.50 | 90.00 | -925.304 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.180 | 8.278 | 23.288 | 90.00 | 96.91 | 90.00 | -930.821 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.388 | 8.130 | 23.627 | 90.00 | 94.06 | 90.00 | -142109.880 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.591 | 8.350 | 23.443 | 90.00 | 93.67 | 90.00 | -925.147 eV | 0.78% | 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.