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) | 22.748 | 10.773 | 15.613 | 90.00 | 102.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.944 | 10.816 | 15.569 | 90.00 | 106.09 | 90.00 | -2518.563 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 22.355 | 10.685 | 15.488 | 90.00 | 103.71 | 90.00 | -294218.168 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 22.741 | 10.775 | 15.611 | 90.00 | 102.36 | 90.00 | -2504.684 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.996 | 10.779 | 15.605 | 90.00 | 106.05 | 90.00 | -2518.538 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.319 | 10.655 | 15.524 | 90.00 | 104.04 | 90.00 | -294218.138 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.647 | 10.732 | 15.692 | 90.00 | 104.11 | 90.00 | -2504.433 eV | 0.38% | 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.