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) | 7.647 | 9.927 | 16.503 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.555 | 9.890 | 16.368 | 90.00 | 90.00 | 90.00 | -854.094 eV | 0.40% | Download CIF |
| MACE-OFF | P212121 (19) | 7.479 | 9.746 | 16.146 | 90.00 | 90.00 | 90.00 | -103591.978 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 7.597 | 9.889 | 16.423 | 90.00 | 90.00 | 90.00 | -851.485 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.556 | 9.952 | 16.199 | 90.00 | 90.00 | 90.00 | -854.036 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.497 | 9.752 | 15.948 | 90.00 | 90.00 | 90.00 | -103591.972 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.688 | 9.879 | 16.209 | 90.00 | 90.00 | 90.00 | -851.438 eV | 0.47% | 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.