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) | 6.093 | 7.504 | 9.297 | 90.00 | 108.35 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.290 | 7.450 | 9.240 | 90.00 | 108.88 | 90.00 | -232.715 eV | 0.81% | Download CIF |
| MACE-OFF | P21 (4) | 5.881 | 7.307 | 8.966 | 90.00 | 108.34 | 90.00 | -42621.176 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21 (4) | 6.152 | 7.617 | 9.430 | 90.00 | 108.44 | 90.00 | -233.711 eV | 0.66% | Download CIF |
| GAFF+MACE | P21 (4) | 6.253 | 7.516 | 9.136 | 90.00 | 108.59 | 90.00 | -232.713 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.765 | 7.464 | 8.868 | 90.00 | 108.58 | 90.00 | -42621.171 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21 (4) | 5.849 | 8.127 | 9.205 | 90.00 | 107.97 | 90.00 | -233.690 eV | 2.25% | 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.