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 | P-1 (2) | 5.869 | 8.685 | 14.712 | 87.69 | 84.21 | 71.61 | - | - | Download CIF |
| MACE | P-1 (2) | 5.836 | 8.721 | 14.489 | 87.65 | 84.38 | 71.38 | -485.826 eV | 0.45% | Download CIF |
| MACE-OFF | P-1 (2) | 5.727 | 8.554 | 14.595 | 87.68 | 83.81 | 71.54 | -47003.081 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 5.873 | 8.691 | 14.714 | 87.70 | 84.18 | 71.60 | -484.367 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.934 | 8.104 | 14.634 | 93.01 | 100.27 | 98.41 | -485.473 eV | 5.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.862 | 8.124 | 14.527 | 93.88 | 98.72 | 98.89 | -47002.930 kJ/mol | 5.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.958 | 8.224 | 14.913 | 93.57 | 100.06 | 98.89 | -484.042 eV | 5.90% | 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.