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) | 11.892 | 12.959 | 12.712 | 90.00 | 97.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.783 | 12.963 | 12.606 | 90.00 | 97.91 | 90.00 | -1334.077 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 11.742 | 12.503 | 12.482 | 90.00 | 95.75 | 90.00 | -139704.545 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 11.870 | 12.938 | 12.683 | 90.00 | 97.66 | 90.00 | -1329.904 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.667 | 13.075 | 12.612 | 90.00 | 97.73 | 90.00 | -1334.052 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.743 | 12.503 | 12.481 | 90.00 | 95.76 | 90.00 | -139704.545 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.660 | 13.087 | 12.696 | 90.00 | 96.98 | 90.00 | -1329.838 eV | 0.57% | 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.