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) | 6.023 | 11.386 | 24.973 | 90.00 | 90.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.131 | 10.784 | 23.830 | 90.00 | 92.32 | 90.00 | -1124.978 eV | 2.11% | Download CIF |
| MACE-OFF | P21/c (14) | 5.850 | 11.293 | 24.512 | 90.00 | 92.36 | 90.00 | -134668.254 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 5.987 | 11.389 | 24.862 | 90.00 | 91.11 | 90.00 | -1119.706 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.720 | 10.886 | 24.986 | 90.00 | 91.95 | 90.00 | -1124.860 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.618 | 11.056 | 25.291 | 90.00 | 93.32 | 90.00 | -134668.313 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.749 | 11.190 | 25.787 | 90.00 | 93.24 | 90.00 | -1119.622 eV | 1.84% | 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.