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) | 6.764 | 21.277 | 7.788 | 90.00 | 94.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.536 | 21.065 | 7.727 | 90.00 | 96.33 | 90.00 | -774.305 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 6.596 | 21.748 | 7.559 | 90.00 | 91.06 | 90.00 | -94861.232 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 6.767 | 21.293 | 7.790 | 90.00 | 94.20 | 90.00 | -773.712 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.429 | 21.657 | 7.638 | 90.00 | 95.68 | 90.00 | -774.258 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.580 | 21.577 | 7.635 | 90.00 | 92.85 | 90.00 | -94861.058 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.696 | 21.245 | 7.999 | 90.00 | 94.32 | 90.00 | -773.563 eV | 0.66% | 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.