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) | 6.419 | 8.740 | 12.144 | 79.99 | 85.03 | 80.33 | - | - | Download CIF |
| MACE | P-1 (2) | 6.422 | 8.809 | 11.951 | 83.61 | 88.49 | 78.80 | -455.482 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 6.137 | 8.979 | 11.696 | 77.13 | 82.39 | 80.96 | -52789.487 kJ/mol | 2.37% | Download CIF |
| UMA Best | P-1 (2) | 6.427 | 8.745 | 12.155 | 79.95 | 85.04 | 80.35 | -454.519 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.323 | 9.602 | 11.493 | 79.82 | 85.95 | 73.77 | -455.374 eV | 3.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.218 | 9.033 | 11.781 | 76.15 | 83.58 | 76.34 | -52789.415 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.424 | 8.850 | 12.111 | 79.22 | 84.80 | 77.29 | -454.465 eV | 0.64% | 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.