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) | 11.669 | 10.899 | 22.959 | 90.00 | 103.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.330 | 11.012 | 22.998 | 90.00 | 103.55 | 90.00 | -1732.957 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 11.556 | 10.703 | 22.779 | 90.00 | 103.49 | 90.00 | -303551.857 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 11.678 | 10.901 | 23.000 | 90.00 | 103.13 | 90.00 | -1725.494 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.042 | 9.735 | 22.801 | 90.00 | 104.82 | 90.00 | -1732.916 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.684 | 9.202 | 22.393 | 90.00 | 103.33 | 90.00 | -303550.745 kJ/mol | 5.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.851 | 9.955 | 22.633 | 90.00 | 100.86 | 90.00 | -1724.999 eV | 3.58% | 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.