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 | P212121 (19) | 8.839 | 13.828 | 35.944 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.682 | 13.844 | 34.025 | 90.00 | 90.00 | 90.00 | -2655.873 eV | 1.21% | Download CIF |
| MACE-OFF | P212121 (19) | 8.716 | 13.711 | 35.168 | 90.00 | 90.00 | 90.00 | -289025.796 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 8.838 | 13.825 | 35.938 | 90.00 | 90.00 | 90.00 | -2645.370 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.656 | 13.831 | 35.379 | 90.00 | 90.00 | 90.00 | -2655.518 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.502 | 13.779 | 35.592 | 90.00 | 90.00 | 90.00 | -289026.007 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.684 | 13.841 | 35.989 | 90.00 | 90.00 | 90.00 | -2645.140 eV | 0.33% | 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.