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) | 22.282 | 10.725 | 13.078 | 90.00 | 106.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.669 | 10.664 | 12.998 | 90.00 | 107.24 | 90.00 | -2052.594 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 21.751 | 10.566 | 13.169 | 90.00 | 107.37 | 90.00 | -245295.734 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 22.290 | 10.728 | 13.084 | 90.00 | 106.81 | 90.00 | -2046.732 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.319 | 10.422 | 13.969 | 90.00 | 110.05 | 90.00 | -2053.165 eV | 3.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.308 | 10.298 | 14.288 | 90.00 | 110.34 | 90.00 | -245295.972 kJ/mol | 4.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.991 | 10.480 | 14.230 | 90.00 | 109.77 | 90.00 | -2046.482 eV | 3.09% | 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.