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) | 6.356 | 11.615 | 12.365 | 111.44 | 100.06 | 96.38 | - | - | Download CIF |
| MACE | P-1 (2) | 6.291 | 11.573 | 12.193 | 111.81 | 98.68 | 97.06 | -550.365 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 6.202 | 11.519 | 12.042 | 111.57 | 99.71 | 96.92 | -55402.254 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 6.358 | 11.623 | 12.372 | 111.43 | 100.07 | 96.38 | -547.959 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.235 | 11.936 | 12.199 | 114.26 | 96.78 | 99.32 | -550.401 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.170 | 11.749 | 12.101 | 113.39 | 99.28 | 98.63 | -55402.262 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.325 | 11.940 | 12.497 | 113.85 | 99.67 | 98.89 | -547.924 eV | 1.22% | 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.