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) | 15.304 | 10.485 | 10.452 | 90.00 | 94.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.018 | 10.250 | 9.986 | 90.00 | 93.70 | 90.00 | -1118.046 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 14.798 | 10.037 | 10.048 | 90.00 | 91.36 | 90.00 | -102718.056 kJ/mol | 2.23% | Download CIF |
| UMA Best | P21/c (14) | 15.062 | 10.212 | 10.290 | 90.00 | 92.80 | 90.00 | -1113.724 eV | 1.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.204 | 10.134 | 9.950 | 90.00 | 94.31 | 90.00 | -1118.042 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.199 | 9.803 | 9.845 | 90.00 | 92.83 | 90.00 | -102718.193 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.537 | 10.059 | 10.089 | 90.00 | 94.00 | 90.00 | -1113.597 eV | 1.59% | 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.