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 | Pc (7) | 5.004 | 9.892 | 12.142 | 90.00 | 92.15 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.814 | 10.171 | 11.853 | 90.00 | 91.39 | 90.00 | -403.862 eV | 1.57% | Download CIF |
| MACE-OFF | Pc (7) | 4.959 | 9.807 | 11.765 | 90.00 | 90.62 | 90.00 | -48571.264 kJ/mol | 0.95% | Download CIF |
| UMA Best | Pc (7) | 4.990 | 9.860 | 11.944 | 90.00 | 91.90 | 90.00 | -402.777 eV | 0.40% | Download CIF |
| GAFF+MACE | Pc (7) | 4.678 | 10.466 | 11.754 | 90.00 | 90.64 | 90.00 | -403.874 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.139 | 10.097 | 11.159 | 90.00 | 91.60 | 90.00 | -48571.249 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | Pc (7) | 5.150 | 10.094 | 11.334 | 90.00 | 90.26 | 90.00 | -402.759 eV | 2.11% | 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.