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) | 9.211 | 10.041 | 14.436 | 78.18 | 87.62 | 71.97 | - | - | Download CIF |
| MACE | P-1 (2) | 9.246 | 9.715 | 13.915 | 94.89 | 91.54 | 104.18 | -836.200 eV | 6.10% | Download CIF |
| MACE-OFF | P-1 (2) | 8.988 | 9.779 | 14.147 | 77.77 | 87.78 | 72.40 | -79400.515 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 9.155 | 9.917 | 14.363 | 78.32 | 87.90 | 72.07 | -834.692 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.328 | 9.890 | 14.292 | 76.66 | 85.86 | 71.20 | -835.930 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.181 | 9.787 | 14.204 | 75.65 | 85.83 | 71.52 | -79400.418 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.211 | 9.992 | 14.327 | 76.62 | 86.48 | 71.80 | -834.607 eV | 0.48% | 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.