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) | 10.727 | 11.672 | 15.278 | 90.00 | 131.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.438 | 11.323 | 14.710 | 90.00 | 131.87 | 90.00 | -969.750 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 10.594 | 11.047 | 14.884 | 90.00 | 131.77 | 90.00 | -106257.875 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 10.688 | 11.527 | 15.188 | 90.00 | 131.38 | 90.00 | -966.398 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.479 | 11.407 | 14.658 | 90.00 | 132.27 | 90.00 | -969.788 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.727 | 11.136 | 14.856 | 90.00 | 132.73 | 90.00 | -106257.854 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.777 | 11.418 | 15.182 | 90.00 | 132.09 | 90.00 | -966.341 eV | 0.62% | 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.