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) | 12.893 | 6.442 | 23.360 | 90.00 | 100.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.915 | 6.375 | 23.538 | 90.00 | 105.04 | 90.00 | -1283.922 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 12.689 | 6.375 | 23.038 | 90.00 | 101.65 | 90.00 | -115012.451 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 12.901 | 6.446 | 23.370 | 90.00 | 100.98 | 90.00 | -1281.897 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.464 | 6.463 | 23.537 | 90.00 | 103.06 | 90.00 | -1283.370 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.367 | 6.441 | 23.280 | 90.00 | 102.04 | 90.00 | -115012.330 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.586 | 6.528 | 23.696 | 90.00 | 100.40 | 90.00 | -1281.768 eV | 0.91% | 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.