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) | 6.975 | 12.586 | 17.526 | 90.00 | 91.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.368 | 12.190 | 16.981 | 90.00 | 91.43 | 90.00 | -1075.858 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.816 | 12.478 | 17.097 | 90.00 | 90.69 | 90.00 | -116000.185 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 6.977 | 12.595 | 17.541 | 90.00 | 91.21 | 90.00 | -1069.998 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.367 | 12.338 | 16.711 | 90.00 | 90.60 | 90.00 | -1075.822 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.838 | 12.729 | 16.816 | 90.00 | 90.05 | 90.00 | -116000.107 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.097 | 12.741 | 17.109 | 90.00 | 90.03 | 90.00 | -1069.931 eV | 1.00% | 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.