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 | P21/c (14) | 3.916 | 7.960 | 21.822 | 90.00 | 90.34 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 3.916 | 7.960 | 21.822 | 90.00 | 90.34 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 3.726 | 8.024 | 21.508 | 90.00 | 92.69 | 90.00 | -55462.187 kJ/mol | 1.40% | Download CIF |
| UMA | P21/c (14) | 3.918 | 7.968 | 21.830 | 90.00 | 90.33 | 90.00 | -446.349 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.916 | 7.960 | 21.822 | 90.00 | 90.34 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.657 | 8.049 | 21.800 | 90.00 | 92.80 | 90.00 | -55462.169 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.795 | 7.910 | 21.580 | 90.00 | 91.13 | 90.00 | -446.343 eV | 0.88% | 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.