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) | 11.159 | 9.682 | 16.236 | 90.00 | 131.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.922 | 9.557 | 16.184 | 90.00 | 131.09 | 90.00 | -945.901 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 11.088 | 9.541 | 16.077 | 90.00 | 131.25 | 90.00 | -103563.671 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 11.195 | 9.710 | 16.282 | 90.00 | 131.33 | 90.00 | -942.904 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.111 | 9.639 | 15.612 | 90.00 | 129.87 | 90.00 | -945.916 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.081 | 9.537 | 16.318 | 90.00 | 132.70 | 90.00 | -103563.596 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.278 | 9.841 | 16.163 | 90.00 | 131.15 | 90.00 | -942.441 eV | 0.54% | 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.