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/c (14) | 12.925 | 10.030 | 8.640 | 90.00 | 106.91 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.925 | 10.030 | 8.640 | 90.00 | 106.91 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.880 | 9.986 | 8.356 | 90.00 | 104.39 | 90.00 | -130844.142 kJ/mol | 0.91% | Download CIF |
| UMA | P21/c (14) | 13.046 | 10.158 | 8.741 | 90.00 | 106.76 | 90.00 | -618.558 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.925 | 10.030 | 8.640 | 90.00 | 106.91 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.116 | 11.660 | 10.387 | 90.00 | 112.34 | 90.00 | -130843.570 kJ/mol | 11.49% | Download CIF |
| GAFF+UMA | P21 (4) | 9.601 | 12.059 | 10.368 | 90.00 | 114.88 | 90.00 | -617.898 eV | 11.73% | 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.