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 | P-1 (2) | 7.765 | 11.285 | 16.915 | 84.13 | 88.95 | 86.88 | - | - | Download CIF |
| MACE | P-1 (2) | 7.629 | 10.785 | 16.009 | 86.06 | 89.12 | 85.23 | -913.669 eV | 2.27% | Download CIF |
| MACE-OFF | P-1 (2) | 7.684 | 11.017 | 16.553 | 83.53 | 88.89 | 87.11 | -139975.293 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 7.772 | 11.290 | 16.926 | 84.12 | 88.95 | 86.88 | -903.014 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.826 | 11.293 | 15.304 | 100.80 | 91.62 | 92.17 | -912.640 eV | 4.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.549 | 11.877 | 15.902 | 100.78 | 93.86 | 93.56 | -139974.956 kJ/mol | 4.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.786 | 11.899 | 16.333 | 100.75 | 93.89 | 91.85 | -902.439 eV | 3.98% | 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.