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) | 6.095 | 9.730 | 13.932 | 90.00 | 96.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.033 | 9.598 | 13.905 | 90.00 | 96.94 | 90.00 | -634.410 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 5.873 | 9.365 | 13.277 | 90.00 | 96.79 | 90.00 | -54346.137 kJ/mol | 2.03% | Download CIF |
| UMA Best | P21/c (14) | 6.086 | 9.715 | 13.910 | 90.00 | 96.62 | 90.00 | -628.898 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.025 | 9.463 | 13.753 | 90.00 | 97.27 | 90.00 | -634.335 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.872 | 9.439 | 13.221 | 90.00 | 97.16 | 90.00 | -54346.131 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.122 | 9.787 | 13.700 | 90.00 | 97.66 | 90.00 | -628.870 eV | 0.55% | 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.