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) | 6.214 | 13.159 | 14.450 | 90.00 | 92.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.177 | 12.934 | 14.884 | 90.00 | 93.25 | 90.00 | -813.879 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 6.154 | 13.086 | 14.280 | 90.00 | 93.17 | 90.00 | -93517.807 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 6.206 | 13.148 | 14.435 | 90.00 | 92.07 | 90.00 | -810.384 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.105 | 12.918 | 15.116 | 90.00 | 92.53 | 90.00 | -813.893 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.157 | 13.091 | 14.255 | 90.00 | 93.17 | 90.00 | -93517.809 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.173 | 13.146 | 14.492 | 90.00 | 91.70 | 90.00 | -810.386 eV | 0.21% | 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.