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 | P21/c (14) | 6.380 | 14.930 | 16.108 | 90.00 | 91.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.585 | 14.039 | 15.496 | 90.00 | 93.47 | 90.00 | -1003.250 eV | 2.33% | Download CIF |
| MACE-OFF | P21/c (14) | 6.252 | 14.938 | 15.682 | 90.00 | 92.74 | 90.00 | -140063.338 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 6.336 | 14.962 | 16.124 | 90.00 | 91.74 | 90.00 | -1000.052 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.369 | 14.620 | 15.815 | 90.00 | 92.14 | 90.00 | -1002.854 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.235 | 14.841 | 15.553 | 90.00 | 92.00 | 90.00 | -140063.401 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.319 | 15.025 | 16.148 | 90.00 | 91.76 | 90.00 | -1000.061 eV | 0.32% | 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.