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) | 7.301 | 33.186 | 7.704 | 90.00 | 92.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.583 | 31.557 | 8.039 | 90.00 | 94.88 | 90.00 | -1242.805 eV | 3.40% | Download CIF |
| MACE-OFF | P21/c (14) | 7.030 | 32.369 | 7.613 | 90.00 | 91.59 | 90.00 | -149457.163 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 7.223 | 33.135 | 7.749 | 90.00 | 92.37 | 90.00 | -1239.082 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.157 | 31.690 | 7.666 | 90.00 | 95.48 | 90.00 | -1242.073 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.344 | 31.826 | 7.520 | 90.00 | 98.07 | 90.00 | -149457.059 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.442 | 32.169 | 7.685 | 90.00 | 98.49 | 90.00 | -1239.041 eV | 1.43% | 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.