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 | Aea2 (41) | 29.117 | 12.967 | 12.067 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Aea2 (41) | 29.033 | 12.683 | 11.767 | 90.00 | 90.00 | 90.00 | -2979.705 eV | 0.83% | Download CIF |
| MACE-OFF | Aea2 (41) | 29.166 | 12.624 | 11.888 | 90.00 | 90.00 | 90.00 | -347312.958 kJ/mol | 0.72% | Download CIF |
| UMA Best | Aea2 (41) | 29.257 | 12.903 | 12.000 | 90.00 | 90.00 | 90.00 | -2974.103 eV | 0.25% | Download CIF |
| GAFF+MACE | Aea2 (41) | 29.121 | 12.629 | 11.787 | 90.00 | 90.00 | 90.00 | -2979.811 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | Aea2 (41) | 28.861 | 12.387 | 11.935 | 90.00 | 90.00 | 90.00 | -347313.068 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Aea2 (41) | 28.998 | 12.555 | 12.083 | 90.00 | 90.00 | 90.00 | -2973.937 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.