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) | 6.962 | 8.663 | 10.788 | 78.01 | 84.32 | 79.54 | - | - | Download CIF |
| MACE | P-1 (2) | 7.041 | 8.286 | 10.745 | 80.30 | 84.38 | 81.21 | -455.978 eV | 1.35% | Download CIF |
| MACE-OFF | P-1 (2) | 6.924 | 8.499 | 10.726 | 76.13 | 82.86 | 80.54 | -49707.512 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 6.983 | 8.685 | 10.817 | 78.04 | 84.31 | 79.61 | -454.562 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.103 | 8.009 | 10.839 | 75.60 | 85.10 | 79.89 | -456.096 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.418 | 9.000 | 10.714 | 113.13 | 96.00 | 105.98 | -49707.227 kJ/mol | 8.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.187 | 9.295 | 11.051 | 72.79 | 80.79 | 69.19 | -454.153 eV | 3.93% | 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.