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) | 8.157 | 10.755 | 12.976 | 109.98 | 103.48 | 97.27 | - | - | Download CIF |
| MACE | P-1 (2) | 8.325 | 9.914 | 12.791 | 67.43 | 73.25 | 83.12 | -677.304 eV | 9.93% | Download CIF |
| MACE-OFF | P-1 (2) | 8.045 | 10.465 | 12.872 | 109.97 | 104.15 | 97.09 | -83030.437 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 8.189 | 10.781 | 13.018 | 109.98 | 103.47 | 97.33 | -673.218 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.186 | 9.932 | 12.821 | 70.01 | 76.39 | 86.79 | -677.230 eV | 8.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.002 | 10.188 | 13.332 | 67.92 | 75.04 | 86.15 | -83030.400 kJ/mol | 9.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.205 | 10.425 | 13.472 | 67.71 | 75.10 | 86.05 | -673.156 eV | 8.83% | 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.