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) | 8.338 | 12.308 | 11.520 | 90.00 | 120.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.155 | 12.169 | 11.501 | 90.00 | 121.89 | 90.00 | -687.595 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 8.216 | 11.862 | 11.398 | 90.00 | 121.11 | 90.00 | -70730.466 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 8.242 | 12.100 | 11.379 | 90.00 | 120.62 | 90.00 | -683.992 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.143 | 12.180 | 11.512 | 90.00 | 122.51 | 90.00 | -687.593 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.173 | 11.936 | 11.361 | 90.00 | 120.66 | 90.00 | -70730.439 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.240 | 12.195 | 11.302 | 90.00 | 120.38 | 90.00 | -683.902 eV | 0.68% | 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.