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 | P21/c (14) | 10.387 | 10.248 | 14.600 | 90.00 | 115.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.991 | 10.199 | 14.293 | 90.00 | 114.35 | 90.00 | -928.418 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 10.074 | 9.738 | 14.302 | 90.00 | 114.88 | 90.00 | -103830.004 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 10.265 | 9.999 | 14.585 | 90.00 | 115.21 | 90.00 | -925.253 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.419 | 10.064 | 14.549 | 90.00 | 117.59 | 90.00 | -928.225 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.135 | 9.645 | 14.419 | 90.00 | 115.39 | 90.00 | -103829.980 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.768 | 9.849 | 14.838 | 90.00 | 118.54 | 90.00 | -925.021 eV | 1.84% | 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.