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 | P-1 (2) | 8.850 | 9.108 | 10.206 | 83.97 | 81.05 | 80.94 | - | - | Download CIF |
| MACE | P-1 (2) | 8.723 | 9.087 | 10.168 | 83.89 | 79.60 | 81.93 | -549.863 eV | 0.57% | Download CIF |
| MACE-OFF | P-1 (2) | 8.723 | 9.005 | 9.979 | 83.99 | 80.98 | 81.06 | -58273.899 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 8.849 | 9.109 | 10.201 | 84.00 | 81.04 | 80.97 | -548.552 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.735 | 8.970 | 10.188 | 83.95 | 77.29 | 81.89 | -549.859 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.800 | 8.988 | 9.875 | 84.95 | 80.09 | 80.99 | -58273.858 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.884 | 9.027 | 10.106 | 84.96 | 79.97 | 80.95 | -548.533 eV | 0.57% | 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.