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) | 9.213 | 15.632 | 8.420 | 90.00 | 112.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.032 | 15.716 | 8.311 | 90.00 | 110.42 | 90.00 | -798.143 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 8.912 | 15.571 | 8.062 | 90.00 | 111.34 | 90.00 | -87200.067 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 9.228 | 15.661 | 8.430 | 90.00 | 112.04 | 90.00 | -794.089 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.132 | 15.659 | 8.253 | 90.00 | 110.91 | 90.00 | -798.025 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.181 | 15.432 | 7.922 | 90.00 | 112.35 | 90.00 | -87199.880 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.644 | 15.436 | 8.306 | 90.00 | 112.82 | 90.00 | -793.881 eV | 1.29% | 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.