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) | 7.318 | 10.658 | 13.823 | 105.70 | 101.94 | 90.30 | - | - | Download CIF |
| MACE | P-1 (2) | 7.265 | 10.225 | 13.636 | 76.26 | 76.96 | 89.83 | -680.714 eV | 6.11% | Download CIF |
| MACE-OFF | P-1 (2) | 7.209 | 10.325 | 13.483 | 104.88 | 101.20 | 92.62 | -76906.895 kJ/mol | 1.54% | Download CIF |
| UMA Best | P-1 (2) | 7.286 | 10.626 | 13.800 | 105.69 | 101.97 | 90.33 | -677.585 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.441 | 9.720 | 14.009 | 104.06 | 104.63 | 91.10 | -680.785 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.256 | 10.228 | 13.496 | 105.29 | 101.41 | 92.71 | -76906.887 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.262 | 10.481 | 13.766 | 106.29 | 101.82 | 90.62 | -677.551 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.