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) | 6.837 | 8.265 | 11.166 | 92.83 | 94.65 | 101.45 | - | - | Download CIF |
| MACE | P-1 (2) | 7.103 | 8.028 | 10.948 | 94.79 | 94.11 | 103.04 | -418.468 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 6.767 | 8.126 | 11.068 | 93.68 | 94.42 | 101.60 | -49501.415 kJ/mol | 0.71% | Download CIF |
| UMA Best | P-1 (2) | 6.838 | 8.278 | 11.182 | 92.84 | 94.64 | 101.43 | -417.472 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.223 | 8.077 | 10.935 | 85.33 | 86.71 | 69.95 | -418.550 eV | 6.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.822 | 8.121 | 11.033 | 93.34 | 92.02 | 108.40 | -49501.484 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.026 | 8.221 | 11.257 | 87.67 | 89.77 | 73.86 | -417.400 eV | 4.17% | 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.