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) | 10.943 | 12.186 | 14.906 | 90.00 | 113.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.609 | 12.031 | 14.378 | 90.00 | 112.18 | 90.00 | -1254.526 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 11.190 | 11.942 | 15.198 | 90.00 | 113.35 | 90.00 | -219455.155 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 11.077 | 12.318 | 15.110 | 90.00 | 113.27 | 90.00 | -1246.541 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.930 | 12.484 | 16.458 | 90.00 | 113.03 | 90.00 | -1252.762 eV | 5.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.147 | 13.173 | 16.737 | 90.00 | 113.25 | 90.00 | -219454.063 kJ/mol | 6.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.610 | 13.044 | 16.601 | 90.00 | 108.16 | 90.00 | -1245.783 eV | 5.60% | 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.