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) | 9.449 | 13.829 | 15.162 | 110.43 | 104.08 | 100.73 | - | - | Download CIF |
| MACE | P-1 (2) | 9.132 | 13.941 | 14.892 | 110.59 | 103.78 | 97.16 | -1150.199 eV | 1.36% | Download CIF |
| MACE-OFF | P-1 (2) | 9.325 | 13.731 | 15.024 | 111.78 | 103.49 | 100.63 | -139093.240 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 9.459 | 13.858 | 15.068 | 110.95 | 103.95 | 100.68 | -1146.999 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.002 | 14.029 | 14.891 | 110.09 | 102.53 | 97.65 | -1150.184 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.912 | 14.035 | 15.057 | 113.77 | 101.46 | 98.15 | -139093.202 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.068 | 14.201 | 15.145 | 112.97 | 101.49 | 98.26 | -1146.821 eV | 1.84% | 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.