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 | P1 (1) | 3.854 | 7.736 | 14.476 | 89.25 | 86.97 | 75.59 | - | - | Download CIF |
| MACE | Cc (9) | 3.627 | 14.710 | 14.514 | 90.00 | 96.43 | 90.00 | -262.426 eV | 18.33% | Download CIF |
| MACE-OFF | P1 (1) | 3.722 | 7.634 | 14.923 | 88.59 | 84.10 | 76.00 | -41159.886 kJ/mol | 1.67% | Download CIF |
| UMA Best | P1 (1) | 3.855 | 7.762 | 14.823 | 89.13 | 86.48 | 75.66 | -260.720 eV | 0.52% | Download CIF |
| GAFF+MACE | Cc (9) | 3.573 | 14.709 | 14.706 | 90.00 | 96.48 | 90.00 | -262.429 eV | 18.79% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 3.694 | 14.670 | 15.096 | 90.00 | 95.73 | 90.00 | -41159.880 kJ/mol | 18.56% | Download CIF |
| GAFF+UMA | Cc (9) | 3.713 | 14.768 | 14.934 | 90.00 | 94.34 | 90.00 | -260.733 eV | 18.37% | 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.