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 | P-1 (2) | 10.797 | 11.432 | 11.707 | 105.93 | 112.81 | 101.94 | - | - | Download CIF |
| MACE | P-1 (2) | 10.662 | 11.244 | 11.609 | 104.92 | 113.69 | 102.24 | -809.626 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 10.579 | 11.232 | 11.523 | 106.04 | 100.39 | 112.41 | -89078.899 kJ/mol | 3.02% | Download CIF |
| UMA Best | P-1 (2) | 10.796 | 11.439 | 11.704 | 105.98 | 112.77 | 101.87 | -807.205 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.602 | 11.069 | 11.761 | 104.30 | 114.93 | 101.74 | -809.711 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.573 | 11.179 | 11.385 | 105.31 | 99.04 | 112.48 | -89078.922 kJ/mol | 3.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.678 | 11.279 | 11.445 | 105.23 | 111.22 | 99.98 | -807.210 eV | 1.17% | 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.