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) | 8.116 | 12.784 | 13.954 | 100.15 | 101.03 | 91.66 | - | - | Download CIF |
| MACE | P-1 (2) | 7.953 | 12.388 | 13.575 | 98.01 | 100.19 | 93.54 | -911.338 eV | 1.75% | Download CIF |
| MACE-OFF | P-1 (2) | 8.039 | 12.142 | 13.337 | 96.73 | 100.07 | 94.56 | -105996.898 kJ/mol | 2.41% | Download CIF |
| UMA Best | P-1 (2) | 8.105 | 12.716 | 13.885 | 99.73 | 100.92 | 91.93 | -906.753 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.001 | 12.264 | 13.625 | 98.00 | 100.84 | 93.93 | -911.310 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.134 | 12.251 | 13.081 | 96.70 | 100.16 | 94.10 | -105996.881 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.330 | 12.508 | 13.367 | 97.76 | 100.01 | 94.02 | -906.646 eV | 2.03% | 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.