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) | 9.336 | 13.615 | 14.058 | 62.20 | 86.59 | 83.06 | - | - | Download CIF |
| MACE | P-1 (2) | 9.079 | 13.861 | 14.084 | 60.79 | 86.52 | 87.54 | -1038.061 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 9.094 | 13.888 | 14.037 | 61.61 | 86.68 | 82.69 | -142710.780 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 9.358 | 13.681 | 14.120 | 62.22 | 86.49 | 83.03 | -1030.432 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.066 | 13.324 | 13.627 | 118.03 | 90.92 | 91.98 | -1037.999 eV | 7.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.572 | 12.842 | 14.245 | 63.76 | 85.32 | 73.81 | -142710.570 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.376 | 13.515 | 13.931 | 63.58 | 88.27 | 86.36 | -1030.358 eV | 0.93% | 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.