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) | 6.368 | 7.856 | 7.902 | 64.59 | 75.32 | 74.58 | - | - | Download CIF |
| MACE | P-1 (2) | 6.131 | 7.935 | 7.973 | 63.88 | 75.98 | 74.71 | -211.617 eV | 1.08% | Download CIF |
| MACE-OFF | P-1 (2) | 5.900 | 7.217 | 7.830 | 70.34 | 75.59 | 76.86 | -28602.332 kJ/mol | 3.50% | Download CIF |
| UMA Best | P-1 (2) | 6.380 | 7.862 | 7.904 | 64.67 | 75.32 | 74.55 | -211.531 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.287 | 7.589 | 8.172 | 63.40 | 89.58 | 74.76 | -211.582 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.224 | 7.231 | 7.845 | 66.04 | 73.48 | 73.87 | -28602.227 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.478 | 7.452 | 8.241 | 115.94 | 91.48 | 105.98 | -211.507 eV | 11.02% | 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.