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) | 8.234 | 19.654 | 12.149 | 90.00 | 104.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.115 | 19.503 | 12.511 | 90.00 | 104.39 | 90.00 | -1350.336 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 8.074 | 19.285 | 12.041 | 90.00 | 105.21 | 90.00 | -127603.434 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 8.237 | 19.664 | 12.158 | 90.00 | 104.55 | 90.00 | -1343.813 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.076 | 19.638 | 12.430 | 90.00 | 104.27 | 90.00 | -1350.224 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.078 | 19.376 | 12.167 | 90.00 | 104.46 | 90.00 | -127603.293 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.207 | 19.601 | 12.291 | 90.00 | 104.29 | 90.00 | -1343.767 eV | 0.32% | 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.