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) | 8.262 | 10.169 | 11.967 | 90.00 | 110.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.861 | 10.102 | 11.865 | 90.00 | 112.69 | 90.00 | -600.033 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 7.954 | 10.199 | 12.142 | 90.00 | 117.07 | 90.00 | -76679.780 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 8.267 | 10.167 | 11.972 | 90.00 | 110.47 | 90.00 | -596.208 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.873 | 10.097 | 11.925 | 90.00 | 114.86 | 90.00 | -600.039 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.971 | 10.158 | 12.199 | 90.00 | 117.49 | 90.00 | -76679.777 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.347 | 10.092 | 11.951 | 90.00 | 113.64 | 90.00 | -596.223 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.