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) | 7.747 | 8.253 | 10.230 | 86.58 | 82.20 | 71.91 | - | - | Download CIF |
| MACE | P-1 (2) | 7.739 | 8.265 | 10.039 | 82.90 | 76.08 | 72.47 | -408.358 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 7.742 | 8.185 | 10.086 | 85.56 | 82.13 | 71.23 | -46551.705 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 7.768 | 8.273 | 10.244 | 86.54 | 82.19 | 71.90 | -407.791 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.835 | 8.203 | 10.222 | 81.71 | 70.78 | 71.89 | -408.509 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.790 | 8.170 | 9.955 | 85.12 | 82.80 | 70.33 | -46551.712 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.908 | 8.071 | 10.393 | 87.60 | 82.20 | 71.57 | -407.759 eV | 1.10% | 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.