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) | 8.992 | 11.015 | 20.801 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.911 | 10.841 | 19.774 | 90.00 | 90.00 | 90.00 | -1338.116 eV | 1.24% | Download CIF |
| MACE-OFF | P212121 (19) | 8.813 | 10.887 | 20.174 | 90.00 | 90.00 | 90.00 | -141787.535 kJ/mol | 1.03% | Download CIF |
| UMA Best | P212121 (19) | 8.972 | 11.003 | 20.768 | 90.00 | 90.00 | 90.00 | -1332.591 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.969 | 10.915 | 19.419 | 90.00 | 90.00 | 90.00 | -1338.126 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.783 | 11.136 | 19.910 | 90.00 | 90.00 | 90.00 | -141787.503 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.927 | 11.305 | 20.389 | 90.00 | 90.00 | 90.00 | -1332.426 eV | 0.89% | 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.