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) | 7.784 | 9.789 | 14.796 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.713 | 9.296 | 14.181 | 90.00 | 90.00 | 90.00 | -794.284 eV | 1.68% | Download CIF |
| MACE-OFF | P212121 (19) | 7.587 | 9.410 | 14.336 | 90.00 | 90.00 | 90.00 | -77440.105 kJ/mol | 1.58% | Download CIF |
| UMA Best | P212121 (19) | 7.764 | 9.752 | 14.749 | 90.00 | 90.00 | 90.00 | -789.151 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.729 | 9.329 | 14.191 | 90.00 | 90.00 | 90.00 | -794.293 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.626 | 9.417 | 14.242 | 90.00 | 90.00 | 90.00 | -77440.104 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.831 | 9.725 | 14.542 | 90.00 | 90.00 | 90.00 | -789.121 eV | 0.50% | 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.