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) | 8.196 | 9.632 | 10.097 | 82.74 | 76.51 | 76.50 | - | - | Download CIF |
| MACE | P-1 (2) | 8.177 | 9.468 | 9.661 | 84.03 | 79.21 | 76.07 | -496.614 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 8.139 | 9.434 | 9.676 | 83.34 | 77.12 | 75.65 | -58088.121 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 8.195 | 9.608 | 10.009 | 82.69 | 76.59 | 76.09 | -495.224 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.167 | 9.332 | 9.814 | 84.63 | 78.26 | 75.19 | -496.607 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.168 | 9.407 | 9.591 | 83.08 | 77.25 | 75.65 | -58088.119 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.229 | 9.526 | 10.008 | 83.06 | 76.17 | 75.00 | -495.179 eV | 0.60% | 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.