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) | 9.495 | 21.436 | 18.885 | 90.00 | 114.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.423 | 21.181 | 18.581 | 90.00 | 113.68 | 90.00 | -2305.184 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 9.186 | 20.721 | 18.821 | 90.00 | 113.41 | 90.00 | -242836.200 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 9.431 | 21.342 | 18.827 | 90.00 | 113.77 | 90.00 | -2293.231 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.485 | 21.063 | 18.555 | 90.00 | 114.76 | 90.00 | -2305.590 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.150 | 20.867 | 18.999 | 90.00 | 114.66 | 90.00 | -242836.025 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.322 | 21.198 | 19.037 | 90.00 | 114.36 | 90.00 | -2293.299 eV | 0.65% | 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.