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) | 8.604 | 19.117 | 12.267 | 90.00 | 92.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.666 | 19.177 | 12.197 | 90.00 | 92.56 | 90.00 | -1410.991 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 8.445 | 19.100 | 12.103 | 90.00 | 90.53 | 90.00 | -159427.877 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 8.608 | 19.131 | 12.275 | 90.00 | 92.46 | 90.00 | -1408.064 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.926 | 19.051 | 12.235 | 90.00 | 98.15 | 90.00 | -1411.063 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.364 | 19.166 | 12.176 | 90.00 | 91.62 | 90.00 | -159427.852 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.458 | 19.249 | 12.586 | 90.00 | 95.35 | 90.00 | -1407.989 eV | 1.10% | 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.