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) | 6.094 | 8.291 | 15.176 | 90.00 | 97.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.594 | 8.891 | 16.320 | 90.00 | 103.53 | 90.00 | -479.328 eV | 4.42% | Download CIF |
| MACE-OFF | P21/c (14) | 6.188 | 8.039 | 15.059 | 90.00 | 96.09 | 90.00 | -93453.453 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 6.196 | 8.455 | 15.369 | 90.00 | 97.68 | 90.00 | -478.725 eV | 0.87% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.883 | 9.325 | 12.148 | 90.00 | 93.73 | 90.00 | -479.609 eV | 7.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.428 | 7.819 | 15.120 | 90.00 | 97.40 | 90.00 | -93453.469 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.203 | 8.511 | 15.336 | 90.00 | 97.67 | 90.00 | -478.720 eV | 0.97% | 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.