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) | 9.312 | 10.784 | 17.717 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.339 | 10.528 | 16.780 | 90.00 | 90.00 | 90.00 | -1233.107 eV | 1.32% | Download CIF |
| MACE-OFF | P212121 (19) | 9.085 | 10.411 | 17.377 | 90.00 | 90.00 | 90.00 | -127013.948 kJ/mol | 1.30% | Download CIF |
| UMA Best | P212121 (19) | 9.312 | 10.785 | 17.721 | 90.00 | 90.00 | 90.00 | -1226.514 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.137 | 10.499 | 16.711 | 90.00 | 90.00 | 90.00 | -1232.749 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.093 | 10.616 | 17.099 | 90.00 | 90.00 | 90.00 | -127013.857 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.185 | 10.828 | 17.307 | 90.00 | 90.00 | 90.00 | -1226.383 eV | 0.68% | 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.