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) | 9.839 | 10.162 | 10.901 | 88.60 | 86.34 | 87.70 | - | - | Download CIF |
| MACE | P-1 (2) | 9.728 | 10.294 | 10.977 | 89.54 | 88.72 | 75.38 | -743.829 eV | 1.97% | Download CIF |
| MACE-OFF | P-1 (2) | 9.803 | 10.128 | 10.842 | 88.24 | 83.85 | 87.01 | -102794.313 kJ/mol | 0.54% | Download CIF |
| UMA Best | P-1 (2) | 9.916 | 10.272 | 10.950 | 88.62 | 86.41 | 87.41 | -740.125 eV | 0.42% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.914 | 10.726 | 10.774 | 90.00 | 112.70 | 90.00 | -743.893 eV | 4.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.965 | 10.065 | 10.541 | 90.00 | 90.00 | 96.13 | -102794.235 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.260 | 10.408 | 10.818 | 90.00 | 90.00 | 96.67 | -740.128 eV | 2.54% | 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.