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) | 11.934 | 3.710 | 7.015 | 90.00 | 105.43 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 12.207 | 3.566 | 6.779 | 90.00 | 104.60 | 90.00 | -170.963 eV | 1.66% | Download CIF |
| MACE-OFF | Pc (7) | 12.452 | 3.364 | 6.630 | 90.00 | 99.20 | 90.00 | -30294.938 kJ/mol | 3.77% | Download CIF |
| UMA Best | Pc (7) | 11.877 | 3.681 | 6.964 | 90.00 | 105.39 | 90.00 | -170.244 eV | 0.33% | Download CIF |
| GAFF+MACE | Pc (7) | 12.207 | 3.553 | 6.789 | 90.00 | 103.60 | 90.00 | -170.958 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 12.842 | 3.390 | 6.624 | 90.00 | 101.67 | 90.00 | -30294.961 kJ/mol | 3.98% | Download CIF |
| GAFF+UMA | Pc (7) | 12.041 | 3.638 | 6.911 | 90.00 | 103.85 | 90.00 | -170.232 eV | 0.87% | 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.