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) | 5.437 | 12.266 | 18.149 | 79.63 | 84.04 | 80.33 | - | - | Download CIF |
| MACE | P-1 (2) | 5.414 | 12.005 | 18.078 | 79.61 | 83.97 | 80.51 | -786.013 eV | 0.52% | Download CIF |
| MACE-OFF | P-1 (2) | 5.257 | 12.145 | 17.525 | 79.92 | 85.29 | 80.08 | -81310.358 kJ/mol | 1.45% | Download CIF |
| UMA Best | P-1 (2) | 5.403 | 12.208 | 18.043 | 79.77 | 84.11 | 80.20 | -782.870 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.378 | 11.901 | 18.268 | 79.26 | 84.33 | 81.24 | -785.992 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.245 | 12.141 | 17.473 | 79.85 | 85.06 | 81.26 | -81310.329 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.336 | 12.171 | 18.052 | 79.67 | 85.25 | 80.93 | -782.839 eV | 0.70% | 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.