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) | 9.421 | 9.609 | 17.135 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.746 | 9.881 | 17.124 | 90.00 | 90.00 | 90.00 | -1078.067 eV | 1.68% | Download CIF |
| MACE-OFF | P212121 (19) | 9.122 | 9.176 | 16.997 | 90.00 | 90.00 | 90.00 | -118290.474 kJ/mol | 1.41% | Download CIF |
| UMA Best | P212121 (19) | 9.323 | 9.496 | 17.159 | 90.00 | 90.00 | 90.00 | -1073.429 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.636 | 9.985 | 17.214 | 90.00 | 90.00 | 90.00 | -1078.063 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.796 | 9.452 | 17.185 | 90.00 | 90.00 | 90.00 | -118290.472 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.941 | 9.795 | 17.525 | 90.00 | 90.00 | 90.00 | -1073.307 eV | 1.55% | 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.