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) | 6.009 | 9.242 | 13.985 | 90.00 | 94.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.174 | 9.139 | 13.926 | 90.00 | 90.54 | 90.00 | -483.227 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 6.337 | 8.839 | 13.542 | 90.00 | 92.87 | 90.00 | -91222.099 kJ/mol | 2.29% | Download CIF |
| UMA Best | P21/c (14) | 6.150 | 9.448 | 14.185 | 90.00 | 94.51 | 90.00 | -482.667 eV | 1.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.178 | 9.001 | 14.249 | 90.00 | 100.52 | 90.00 | -483.497 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.841 | 8.584 | 13.709 | 90.00 | 98.37 | 90.00 | -91222.077 kJ/mol | 4.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.409 | 9.191 | 14.213 | 90.00 | 90.34 | 90.00 | -482.544 eV | 1.83% | 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.