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) | 8.227 | 13.429 | 13.894 | 90.00 | 101.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.107 | 14.292 | 12.900 | 90.00 | 106.14 | 90.00 | -975.528 eV | 2.91% | Download CIF |
| MACE-OFF | P21/c (14) | 8.100 | 13.389 | 13.622 | 90.00 | 104.45 | 90.00 | -132287.014 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 8.195 | 13.459 | 13.862 | 90.00 | 102.57 | 90.00 | -970.550 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.107 | 14.303 | 12.892 | 90.00 | 106.19 | 90.00 | -975.531 eV | 2.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.114 | 13.032 | 13.774 | 90.00 | 102.65 | 90.00 | -132287.047 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.198 | 13.137 | 14.013 | 90.00 | 101.27 | 90.00 | -970.467 eV | 0.62% | 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.