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 | P21/c (14) | 17.002 | 6.362 | 13.302 | 90.00 | 93.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.723 | 6.312 | 13.072 | 90.00 | 95.52 | 90.00 | -1009.916 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 16.692 | 6.278 | 13.045 | 90.00 | 93.04 | 90.00 | -128410.231 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 17.017 | 6.372 | 13.330 | 90.00 | 93.61 | 90.00 | -1004.427 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.692 | 6.364 | 13.039 | 90.00 | 95.20 | 90.00 | -1009.860 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.536 | 6.369 | 12.939 | 90.00 | 92.94 | 90.00 | -128410.234 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.744 | 6.512 | 13.222 | 90.00 | 94.06 | 90.00 | -1004.321 eV | 0.79% | 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.