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) | 12.443 | 8.722 | 17.785 | 90.00 | 113.62 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.443 | 8.722 | 17.785 | 90.00 | 113.62 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.433 | 8.811 | 17.615 | 90.00 | 114.01 | 90.00 | -208233.820 kJ/mol | 0.38% | Download CIF |
| UMA | P21/c (14) | 12.537 | 8.760 | 17.867 | 90.00 | 113.36 | 90.00 | -1154.869 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.085 | 8.427 | 17.281 | 90.00 | 108.12 | 90.00 | -1160.532 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.210 | 8.755 | 17.339 | 90.00 | 108.95 | 90.00 | -208233.879 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.428 | 8.787 | 17.830 | 90.00 | 111.01 | 90.00 | -1154.844 eV | 0.43% | 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.