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) | 8.462 | 15.370 | 14.363 | 90.00 | 94.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.487 | 13.940 | 14.828 | 90.00 | 96.20 | 90.00 | -1257.100 eV | 2.33% | Download CIF |
| MACE-OFF | P21/c (14) | 8.298 | 15.092 | 14.097 | 90.00 | 93.88 | 90.00 | -135027.569 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 8.454 | 15.240 | 14.200 | 90.00 | 94.57 | 90.00 | -1251.485 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.262 | 14.972 | 14.066 | 90.00 | 92.62 | 90.00 | -1256.560 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.160 | 15.295 | 13.639 | 90.00 | 92.60 | 90.00 | -135027.454 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.271 | 15.661 | 13.904 | 90.00 | 91.71 | 90.00 | -1251.259 eV | 1.44% | 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.