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) | 10.850 | 12.760 | 11.238 | 90.00 | 105.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.778 | 12.581 | 10.760 | 90.00 | 107.19 | 90.00 | -965.757 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 10.768 | 12.433 | 10.852 | 90.00 | 105.59 | 90.00 | -106255.585 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 10.813 | 12.683 | 11.131 | 90.00 | 105.43 | 90.00 | -963.984 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.188 | 12.384 | 10.667 | 90.00 | 107.37 | 90.00 | -965.590 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.826 | 12.177 | 10.854 | 90.00 | 105.37 | 90.00 | -106255.626 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.758 | 12.583 | 11.134 | 90.00 | 105.31 | 90.00 | -964.012 eV | 0.53% | 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.