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) | 7.198 | 8.086 | 14.794 | 101.74 | 91.92 | 95.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.384 | 7.894 | 14.676 | 101.06 | 91.81 | 96.44 | -579.160 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 7.111 | 7.882 | 14.621 | 101.98 | 91.99 | 96.34 | -62347.595 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 7.199 | 8.094 | 14.819 | 101.72 | 91.94 | 95.53 | -576.934 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.008 | 8.627 | 13.537 | 91.28 | 104.11 | 112.82 | -578.971 eV | 8.10% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.307 | 8.237 | 14.509 | 100.15 | 100.61 | 107.43 | -62347.613 kJ/mol | 2.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.256 | 8.472 | 13.413 | 89.77 | 75.94 | 69.60 | -576.728 eV | 9.80% | 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.