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) | 6.069 | 7.364 | 7.527 | 76.52 | 66.79 | 79.66 | - | - | Download CIF |
| MACE | P-1 (2) | 5.857 | 6.965 | 7.096 | 77.84 | 77.84 | 69.60 | -192.376 eV | 4.51% | Download CIF |
| MACE-OFF | P-1 (2) | 5.851 | 7.014 | 7.268 | 75.42 | 78.64 | 68.43 | -18687.179 kJ/mol | 4.20% | Download CIF |
| UMA Best | P-1 (2) | 6.083 | 7.406 | 7.415 | 75.76 | 67.07 | 78.99 | -191.763 eV | 0.54% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.993 | 7.063 | 7.224 | 94.29 | 114.26 | 100.67 | -192.211 eV | 9.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.139 | 7.054 | 7.301 | 100.88 | 113.40 | 97.84 | -18686.775 kJ/mol | 9.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.248 | 7.263 | 7.648 | 99.47 | 113.24 | 97.54 | -191.435 eV | 9.07% | 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.