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) | 11.018 | 8.112 | 15.776 | 90.00 | 114.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.831 | 8.046 | 16.838 | 90.00 | 121.22 | 90.00 | -855.430 eV | 2.16% | Download CIF |
| MACE-OFF | P21/c (14) | 10.708 | 7.742 | 15.409 | 90.00 | 113.50 | 90.00 | -95526.591 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 10.901 | 8.001 | 15.653 | 90.00 | 113.95 | 90.00 | -852.950 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.450 | 7.611 | 17.156 | 90.00 | 120.18 | 90.00 | -855.057 eV | 3.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.035 | 7.364 | 16.853 | 90.00 | 118.57 | 90.00 | -95526.418 kJ/mol | 3.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.465 | 7.557 | 17.110 | 90.00 | 119.30 | 90.00 | -852.634 eV | 3.66% | 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.