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) | 5.034 | 10.422 | 12.632 | 91.36 | 97.49 | 94.69 | - | - | Download CIF |
| MACE | P-1 (2) | 5.076 | 9.984 | 12.565 | 91.64 | 98.18 | 95.94 | -402.480 eV | 1.13% | Download CIF |
| MACE-OFF | P-1 (2) | 5.032 | 10.439 | 11.820 | 95.43 | 98.77 | 100.73 | -49732.765 kJ/mol | 2.16% | Download CIF |
| UMA Best | P-1 (2) | 5.038 | 10.424 | 12.659 | 91.41 | 97.55 | 94.66 | -401.273 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.572 | 10.500 | 14.232 | 109.64 | 91.96 | 90.85 | -402.335 eV | 6.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.960 | 10.642 | 12.680 | 67.76 | 82.74 | 82.96 | -49732.748 kJ/mol | 5.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.935 | 10.736 | 13.264 | 67.75 | 89.25 | 82.35 | -401.027 eV | 5.76% | 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.