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) | 11.365 | 17.726 | 18.610 | 90.00 | 111.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.185 | 17.686 | 18.558 | 90.00 | 111.62 | 90.00 | -2302.875 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 11.354 | 17.698 | 18.008 | 90.00 | 112.42 | 90.00 | -249378.261 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 11.368 | 17.729 | 18.613 | 90.00 | 111.98 | 90.00 | -2294.628 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.478 | 17.786 | 18.068 | 90.00 | 110.63 | 90.00 | -2302.140 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.498 | 17.874 | 17.590 | 90.00 | 111.37 | 90.00 | -249378.106 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.526 | 17.872 | 18.218 | 90.00 | 110.75 | 90.00 | -2294.336 eV | 0.84% | 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.