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) | 9.360 | 9.494 | 11.308 | 79.08 | 68.91 | 72.17 | - | - | Download CIF |
| MACE | P-1 (2) | 9.097 | 9.287 | 11.191 | 78.31 | 68.84 | 73.25 | -575.346 eV | 1.18% | Download CIF |
| MACE-OFF | P-1 (2) | 9.214 | 9.377 | 11.205 | 67.53 | 76.30 | 71.82 | -68281.910 kJ/mol | 2.40% | Download CIF |
| UMA Best | P-1 (2) | 9.367 | 9.499 | 11.314 | 79.05 | 68.90 | 72.14 | -572.998 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.129 | 9.265 | 11.204 | 77.92 | 68.96 | 72.70 | -575.334 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.340 | 9.360 | 11.169 | 76.87 | 68.59 | 71.42 | -68281.880 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.446 | 9.553 | 11.306 | 78.14 | 69.83 | 70.80 | -572.924 eV | 0.56% | 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.