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) | 8.341 | 11.494 | 19.256 | 90.00 | 113.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.066 | 10.811 | 19.663 | 90.00 | 113.62 | 90.00 | -1158.763 eV | 1.92% | Download CIF |
| MACE-OFF | P21/c (14) | 8.218 | 11.359 | 18.347 | 90.00 | 111.78 | 90.00 | -118952.156 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 8.332 | 11.428 | 18.972 | 90.00 | 112.99 | 90.00 | -1152.554 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.274 | 10.581 | 19.714 | 90.00 | 114.68 | 90.00 | -1158.722 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.773 | 10.502 | 18.545 | 90.00 | 115.25 | 90.00 | -118952.214 kJ/mol | 3.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.091 | 10.438 | 19.256 | 90.00 | 116.52 | 90.00 | -1152.436 eV | 3.33% | 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.