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 (4) | 5.794 | 17.295 | 11.776 | 90.00 | 99.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.741 | 16.762 | 11.678 | 90.00 | 98.81 | 90.00 | -727.183 eV | 0.88% | Download CIF |
| MACE-OFF | P21 (4) | 5.692 | 17.053 | 11.666 | 90.00 | 99.32 | 90.00 | -105242.175 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21 (4) | 5.795 | 17.296 | 11.781 | 90.00 | 99.62 | 90.00 | -722.986 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 5.808 | 16.273 | 11.646 | 90.00 | 96.81 | 90.00 | -727.187 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.511 | 16.802 | 12.041 | 90.00 | 99.41 | 90.00 | -105242.072 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21 (4) | 5.610 | 17.091 | 12.078 | 90.00 | 99.89 | 90.00 | -722.914 eV | 1.18% | 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.