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 | Pc (7) | 5.973 | 15.073 | 14.677 | 90.00 | 95.78 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 5.862 | 14.846 | 14.555 | 90.00 | 96.58 | 90.00 | -881.503 eV | 0.77% | Download CIF |
| MACE-OFF | Pc (7) | 5.869 | 14.999 | 14.162 | 90.00 | 95.18 | 90.00 | -97800.313 kJ/mol | 1.01% | Download CIF |
| UMA Best | Pc (7) | 5.963 | 15.098 | 14.678 | 90.00 | 95.73 | 90.00 | -877.645 eV | 0.06% | Download CIF |
| GAFF+MACE | Pc (7) | 5.669 | 14.911 | 15.049 | 90.00 | 94.12 | 90.00 | -881.466 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 5.784 | 14.981 | 14.180 | 90.00 | 94.98 | 90.00 | -97800.380 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Pc (7) | 5.792 | 15.262 | 15.094 | 90.00 | 93.22 | 90.00 | -877.520 eV | 1.42% | 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.