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) | 7.442 | 22.759 | 10.899 | 90.00 | 114.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.430 | 22.416 | 10.826 | 90.00 | 114.29 | 90.00 | -1087.139 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.227 | 22.802 | 10.866 | 90.00 | 113.98 | 90.00 | -148931.691 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 7.438 | 22.787 | 10.914 | 90.00 | 114.21 | 90.00 | -1080.382 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.467 | 22.375 | 11.143 | 90.00 | 120.88 | 90.00 | -1087.060 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.390 | 22.039 | 10.676 | 90.00 | 111.59 | 90.00 | -148931.858 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.448 | 22.764 | 11.201 | 90.00 | 119.23 | 90.00 | -1080.329 eV | 0.94% | 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.