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) | 6.622 | 11.931 | 11.960 | 90.00 | 98.91 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.496 | 11.740 | 11.903 | 90.00 | 99.61 | 90.00 | -652.018 eV | 0.73% | Download CIF |
| MACE-OFF | P21 (4) | 6.624 | 11.714 | 11.787 | 90.00 | 100.81 | 90.00 | -81763.714 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21 (4) | 6.640 | 11.976 | 12.005 | 90.00 | 98.98 | 90.00 | -648.964 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 6.492 | 11.809 | 11.862 | 90.00 | 101.39 | 90.00 | -651.998 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.637 | 11.855 | 11.693 | 90.00 | 101.62 | 90.00 | -81763.691 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21 (4) | 6.704 | 12.161 | 11.828 | 90.00 | 100.71 | 90.00 | -648.936 eV | 0.88% | 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.