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) | 8.858 | 6.538 | 11.379 | 90.00 | 109.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.320 | 5.860 | 10.537 | 90.00 | 107.21 | 90.00 | -425.749 eV | 4.20% | Download CIF |
| MACE-OFF | P21/c (14) | 9.018 | 6.142 | 10.731 | 90.00 | 108.51 | 90.00 | -52766.797 kJ/mol | 2.36% | Download CIF |
| UMA | P21/c (14) | 8.886 | 6.528 | 11.383 | 90.00 | 109.83 | 90.00 | -420.213 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.258 | 5.878 | 10.494 | 90.00 | 106.81 | 90.00 | -425.729 eV | 4.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.728 | 6.460 | 11.049 | 90.00 | 108.70 | 90.00 | -52766.585 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.853 | 6.563 | 11.381 | 90.00 | 109.86 | 90.00 | -420.209 eV | 0.09% | 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.