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) | 6.779 | 12.644 | 17.071 | 90.00 | 95.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.749 | 12.635 | 16.752 | 90.00 | 96.14 | 90.00 | -951.480 eV | 0.41% | Download CIF |
| MACE-OFF | P21 (4) | 6.721 | 12.642 | 16.723 | 90.00 | 95.82 | 90.00 | -108214.611 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21 (4) | 6.787 | 12.692 | 17.081 | 90.00 | 95.93 | 90.00 | -947.447 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 6.179 | 13.354 | 16.939 | 90.00 | 95.31 | 90.00 | -951.750 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.152 | 12.944 | 17.513 | 90.00 | 96.37 | 90.00 | -108214.412 kJ/mol | 2.41% | Download CIF |
| GAFF+UMA | P21 (4) | 6.313 | 13.142 | 17.730 | 90.00 | 96.74 | 90.00 | -947.181 eV | 2.52% | 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.