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 | P43 (78) | 8.869 | 8.869 | 21.216 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43 (78) | 8.872 | 8.872 | 21.543 | 90.00 | 90.00 | 90.00 | -1107.458 eV | 0.27% | Download CIF |
| MACE-OFF | P43 (78) | 8.835 | 8.835 | 21.025 | 90.00 | 90.00 | 90.00 | -120531.544 kJ/mol | 0.28% | Download CIF |
| UMA Best | P43 (78) | 8.875 | 8.875 | 21.223 | 90.00 | 90.00 | 90.00 | -1105.684 eV | 0.03% | Download CIF |
| GAFF+MACE | P43 (78) | 8.871 | 8.871 | 21.538 | 90.00 | 90.00 | 90.00 | -1107.451 eV | 0.26% | Download CIF |
| GAFF+MACE-OFF | P43 (78) | 8.892 | 8.892 | 20.706 | 90.00 | 90.00 | 90.00 | -120531.470 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P43 (78) | 8.925 | 8.925 | 21.000 | 90.00 | 90.00 | 90.00 | -1105.567 eV | 0.38% | 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.