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) | 6.965 | 13.162 | 18.579 | 90.00 | 91.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.086 | 12.600 | 17.992 | 90.00 | 95.61 | 90.00 | -1115.895 eV | 1.95% | Download CIF |
| MACE-OFF | P21/c (14) | 6.762 | 12.958 | 18.452 | 90.00 | 90.82 | 90.00 | -161180.115 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 7.054 | 13.182 | 18.677 | 90.00 | 90.99 | 90.00 | -1110.959 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.085 | 12.603 | 17.993 | 90.00 | 95.59 | 90.00 | -1115.895 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.818 | 12.990 | 18.255 | 90.00 | 94.18 | 90.00 | -161180.124 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.089 | 13.292 | 18.513 | 90.00 | 91.83 | 90.00 | -1110.862 eV | 0.60% | 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.