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 | P212121 (19) | 6.957 | 15.822 | 19.994 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.047 | 15.862 | 18.424 | 90.00 | 90.00 | 90.00 | -1475.720 eV | 1.57% | Download CIF |
| MACE-OFF | P212121 (19) | 6.785 | 15.516 | 19.784 | 90.00 | 90.00 | 90.00 | -167893.269 kJ/mol | 0.91% | Download CIF |
| UMA Best | P212121 (19) | 6.896 | 15.752 | 20.025 | 90.00 | 90.00 | 90.00 | -1468.955 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.427 | 15.214 | 18.369 | 90.00 | 90.00 | 90.00 | -1475.865 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.878 | 15.246 | 19.777 | 90.00 | 90.00 | 90.00 | -167893.309 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.992 | 15.454 | 19.910 | 90.00 | 90.00 | 90.00 | -1469.288 eV | 0.54% | 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.