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) | 8.553 | 9.890 | 33.038 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.443 | 9.957 | 32.100 | 90.00 | 90.00 | 90.00 | -1791.811 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 8.374 | 9.868 | 32.452 | 90.00 | 90.00 | 90.00 | -199365.272 kJ/mol | 0.68% | Download CIF |
| UMA Best | P212121 (19) | 8.556 | 9.891 | 33.052 | 90.00 | 90.00 | 90.00 | -1786.373 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.259 | 10.014 | 32.281 | 90.00 | 90.00 | 90.00 | -1792.069 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.361 | 9.863 | 32.443 | 90.00 | 90.00 | 90.00 | -199365.267 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.557 | 9.740 | 32.960 | 90.00 | 90.00 | 90.00 | -1786.292 eV | 0.30% | 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.