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) | 11.543 | 14.596 | 13.728 | 90.00 | 103.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.457 | 14.162 | 13.989 | 90.00 | 102.25 | 90.00 | -1596.415 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 11.454 | 14.442 | 13.655 | 90.00 | 103.42 | 90.00 | -178877.092 kJ/mol | 0.39% | Download CIF |
| UMA Best | P21/c (14) | 11.558 | 14.617 | 13.741 | 90.00 | 103.37 | 90.00 | -1589.427 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.450 | 14.144 | 13.994 | 90.00 | 102.03 | 90.00 | -1596.419 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.370 | 14.345 | 13.609 | 90.00 | 102.80 | 90.00 | -178877.097 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.605 | 14.540 | 13.874 | 90.00 | 103.14 | 90.00 | -1589.372 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.