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) | 8.102 | 15.201 | 15.576 | 90.00 | 95.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.919 | 15.261 | 14.761 | 90.00 | 92.70 | 90.00 | -1223.727 eV | 1.57% | Download CIF |
| MACE-OFF | P21 (4) | 8.013 | 15.128 | 15.242 | 90.00 | 97.51 | 90.00 | -157540.704 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 8.102 | 15.204 | 15.576 | 90.00 | 95.48 | 90.00 | -1218.777 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.383 | 14.186 | 14.935 | 90.00 | 90.00 | 90.00 | -1223.638 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.418 | 14.497 | 14.685 | 90.00 | 90.00 | 90.00 | -157540.628 kJ/mol | 2.88% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.525 | 14.738 | 14.858 | 90.00 | 90.00 | 90.00 | -1218.227 eV | 2.65% | 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.