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) | 6.004 | 14.986 | 19.108 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.677 | 14.373 | 18.976 | 90.00 | 90.00 | 90.00 | -1127.467 eV | 1.70% | Download CIF |
| MACE-OFF | P212121 (19) | 5.705 | 14.712 | 18.974 | 90.00 | 90.00 | 90.00 | -110932.042 kJ/mol | 1.25% | Download CIF |
| UMA Best | P212121 (19) | 5.930 | 14.964 | 19.062 | 90.00 | 90.00 | 90.00 | -1122.918 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.567 | 14.434 | 18.940 | 90.00 | 90.00 | 90.00 | -1127.447 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.653 | 14.644 | 18.809 | 90.00 | 90.00 | 90.00 | -110932.152 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.834 | 14.868 | 19.131 | 90.00 | 90.00 | 90.00 | -1122.876 eV | 0.62% | 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.