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) | 5.229 | 11.722 | 11.728 | 87.57 | 86.24 | 77.92 | - | - | Download CIF |
| MACE | P-1 (2) | 5.191 | 11.447 | 11.777 | 89.61 | 77.62 | 85.85 | -445.849 eV | 2.31% | Download CIF |
| MACE-OFF | P-1 (2) | 5.103 | 11.538 | 11.652 | 85.60 | 80.05 | 84.16 | -62872.207 kJ/mol | 2.11% | Download CIF |
| UMA Best | P-1 (2) | 5.232 | 11.727 | 11.738 | 87.53 | 86.23 | 77.96 | -445.078 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.688 | 10.900 | 11.116 | 82.69 | 78.89 | 80.98 | -445.915 eV | 4.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.366 | 11.049 | 11.638 | 93.24 | 100.83 | 100.03 | -62872.220 kJ/mol | 5.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.365 | 11.554 | 11.668 | 94.26 | 100.73 | 97.86 | -444.974 eV | 4.56% | 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.