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) | 12.943 | 10.088 | 17.102 | 90.00 | 117.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.020 | 9.709 | 18.310 | 90.00 | 122.94 | 90.00 | -1334.868 eV | 2.40% | Download CIF |
| MACE-OFF | P21/c (14) | 12.764 | 9.830 | 16.870 | 90.00 | 118.20 | 90.00 | -145624.140 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 12.919 | 10.068 | 17.077 | 90.00 | 117.65 | 90.00 | -1331.667 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.134 | 9.645 | 18.417 | 90.00 | 123.37 | 90.00 | -1334.813 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.401 | 9.720 | 17.108 | 90.00 | 121.66 | 90.00 | -145624.189 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.596 | 9.782 | 17.310 | 90.00 | 121.58 | 90.00 | -1331.448 eV | 1.92% | 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.