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) | 18.213 | 7.111 | 8.736 | 90.00 | 93.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.597 | 7.007 | 8.775 | 90.00 | 94.38 | 90.00 | -746.762 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 18.136 | 6.881 | 8.582 | 90.00 | 95.11 | 90.00 | -91138.156 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 18.223 | 7.077 | 8.753 | 90.00 | 93.91 | 90.00 | -743.792 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.332 | 6.983 | 8.923 | 90.00 | 95.28 | 90.00 | -746.778 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.730 | 6.935 | 8.661 | 90.00 | 98.15 | 90.00 | -91138.209 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.112 | 7.033 | 8.806 | 90.00 | 96.69 | 90.00 | -743.681 eV | 0.67% | 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.