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) | 6.902 | 13.074 | 16.158 | 90.00 | 93.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.870 | 12.635 | 15.296 | 90.00 | 98.72 | 90.00 | -941.822 eV | 2.02% | Download CIF |
| MACE-OFF | P21/c (14) | 6.769 | 13.018 | 15.911 | 90.00 | 93.20 | 90.00 | -119270.369 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 6.990 | 13.072 | 16.302 | 90.00 | 93.13 | 90.00 | -935.072 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.193 | 12.994 | 14.369 | 90.00 | 97.07 | 90.00 | -941.713 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.084 | 13.233 | 15.028 | 90.00 | 94.56 | 90.00 | -119270.177 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.298 | 13.350 | 15.342 | 90.00 | 94.15 | 90.00 | -934.928 eV | 2.22% | 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.