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) | 7.659 | 12.168 | 18.305 | 90.00 | 99.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.451 | 11.902 | 18.218 | 90.00 | 99.84 | 90.00 | -1150.570 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.475 | 12.101 | 18.073 | 90.00 | 98.76 | 90.00 | -136940.359 kJ/mol | 0.79% | Download CIF |
| UMA | P21/c (14) | 7.574 | 12.138 | 18.170 | 90.00 | 99.34 | 90.00 | -1143.602 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.435 | 11.887 | 18.267 | 90.00 | 99.32 | 90.00 | -1150.567 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.582 | 12.036 | 17.742 | 90.00 | 98.16 | 90.00 | -136940.406 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.656 | 12.144 | 18.144 | 90.00 | 97.90 | 90.00 | -1143.427 eV | 0.35% | 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.