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) | 8.359 | 9.798 | 13.778 | 77.88 | 88.73 | 72.43 | - | - | Download CIF |
| MACE | P-1 (2) | 8.300 | 9.264 | 13.161 | 79.31 | 89.30 | 75.83 | -742.146 eV | 2.27% | Download CIF |
| MACE-OFF | P-1 (2) | 8.135 | 9.499 | 13.435 | 77.35 | 87.89 | 72.57 | -82153.931 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 8.357 | 9.798 | 13.774 | 77.89 | 88.74 | 72.42 | -736.485 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.342 | 9.638 | 13.381 | 76.97 | 88.26 | 72.78 | -741.721 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.229 | 9.555 | 13.270 | 76.79 | 88.08 | 73.04 | -82153.889 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.416 | 9.801 | 13.510 | 77.09 | 88.32 | 72.65 | -736.421 eV | 0.57% | 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.