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) | 7.439 | 11.215 | 16.541 | 90.00 | 93.96 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.521 | 11.410 | 16.213 | 90.00 | 94.95 | 90.00 | -921.772 eV | 0.90% | Download CIF |
| MACE-OFF | Pc (7) | 7.230 | 11.043 | 16.225 | 90.00 | 94.58 | 90.00 | -101536.964 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pc (7) | 7.425 | 11.207 | 16.492 | 90.00 | 94.06 | 90.00 | -918.806 eV | 0.10% | Download CIF |
| GAFF+MACE | Pc (7) | 7.561 | 11.594 | 16.147 | 90.00 | 96.77 | 90.00 | -921.783 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.218 | 11.009 | 16.277 | 90.00 | 95.81 | 90.00 | -101536.957 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pc (7) | 7.266 | 11.114 | 16.496 | 90.00 | 96.53 | 90.00 | -918.817 eV | 0.82% | 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.