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) | 8.052 | 10.419 | 10.531 | 108.42 | 95.14 | 111.62 | - | - | Download CIF |
| MACE | P-1 (2) | 7.951 | 10.377 | 10.597 | 107.96 | 111.95 | 96.76 | -512.376 eV | 3.36% | Download CIF |
| MACE-OFF | P-1 (2) | 7.980 | 10.266 | 10.550 | 108.21 | 95.83 | 110.87 | -72329.434 kJ/mol | 0.58% | Download CIF |
| UMA Best | P-1 (2) | 8.087 | 10.476 | 10.590 | 108.49 | 95.15 | 111.54 | -511.065 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.923 | 10.301 | 10.685 | 66.84 | 68.83 | 82.63 | -512.388 eV | 9.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.949 | 10.119 | 10.556 | 108.11 | 95.60 | 109.60 | -72329.423 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.077 | 10.429 | 10.561 | 107.94 | 95.00 | 110.02 | -511.014 eV | 0.32% | 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.