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 | P1 (1) | 7.182 | 7.447 | 13.285 | 74.02 | 75.32 | 83.09 | - | - | Download CIF |
| MACE | P1 (1) | 7.109 | 7.134 | 13.069 | 101.71 | 105.75 | 95.25 | -430.888 eV | 7.65% | Download CIF |
| MACE-OFF | P1 (1) | 6.977 | 7.270 | 13.033 | 74.31 | 74.94 | 85.11 | -52523.416 kJ/mol | 1.44% | Download CIF |
| UMA Best | P1 (1) | 7.186 | 7.451 | 13.300 | 74.00 | 75.32 | 83.08 | -429.659 eV | 0.04% | Download CIF |
| GAFF+MACE | P1 (1) | 6.990 | 7.170 | 13.056 | 101.07 | 105.07 | 92.62 | -430.890 eV | 7.49% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.947 | 7.012 | 13.329 | 75.18 | 77.75 | 85.11 | -52523.389 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P1 (1) | 7.147 | 7.257 | 13.510 | 105.14 | 99.94 | 96.39 | -429.634 eV | 7.18% | 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.