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) | 9.588 | 9.854 | 11.705 | 105.98 | 103.57 | 108.43 | - | - | Download CIF |
| MACE | P-1 (2) | 9.555 | 9.710 | 11.453 | 105.06 | 103.31 | 109.16 | -637.579 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 9.465 | 9.622 | 11.649 | 106.05 | 103.35 | 108.30 | -66431.325 kJ/mol | 0.72% | Download CIF |
| UMA Best | P-1 (2) | 9.593 | 9.860 | 11.715 | 105.98 | 103.56 | 108.42 | -635.677 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.576 | 9.712 | 11.291 | 104.66 | 101.27 | 110.27 | -637.592 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.456 | 9.489 | 11.461 | 100.33 | 103.27 | 108.81 | -66431.262 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.668 | 9.696 | 11.591 | 103.78 | 100.89 | 109.07 | -635.584 eV | 1.08% | 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.