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 | P-1 (2) | 8.084 | 9.168 | 11.978 | 93.20 | 98.21 | 110.59 | - | - | Download CIF |
| MACE | P-1 (2) | 7.937 | 8.998 | 12.151 | 90.80 | 97.15 | 109.53 | -551.550 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 8.123 | 8.804 | 11.930 | 97.47 | 96.64 | 109.62 | -80161.253 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 8.071 | 9.148 | 11.946 | 93.22 | 98.33 | 110.59 | -548.679 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.758 | 9.242 | 12.212 | 87.69 | 80.31 | 70.68 | -551.546 eV | 6.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.009 | 9.083 | 11.901 | 92.98 | 100.54 | 109.71 | -80161.165 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.853 | 9.387 | 11.998 | 89.94 | 78.22 | 70.11 | -548.619 eV | 6.80% | 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.