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 | P212121 (19) | 8.393 | 9.722 | 31.210 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.205 | 9.354 | 30.744 | 90.00 | 90.00 | 90.00 | -1600.106 eV | 1.25% | Download CIF |
| MACE-OFF | P212121 (19) | 8.284 | 9.542 | 30.276 | 90.00 | 90.00 | 90.00 | -190716.841 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 8.321 | 9.633 | 31.285 | 90.00 | 90.00 | 90.00 | -1593.844 eV | 0.34% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.376 | 8.846 | 30.920 | 90.00 | 90.00 | 90.00 | -1599.998 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.434 | 9.365 | 30.496 | 90.00 | 90.00 | 90.00 | -190716.538 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.559 | 9.436 | 30.356 | 90.00 | 90.00 | 90.00 | -1593.524 eV | 1.28% | 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.