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) | 9.014 | 12.960 | 6.394 | 90.00 | 100.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.130 | 12.680 | 6.948 | 90.00 | 107.22 | 90.00 | -499.299 eV | 2.62% | Download CIF |
| MACE-OFF | P21/c (14) | 8.976 | 12.788 | 6.165 | 90.00 | 101.34 | 90.00 | -85407.080 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 9.030 | 12.951 | 6.379 | 90.00 | 100.83 | 90.00 | -496.872 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.340 | 12.528 | 8.007 | 90.00 | 112.46 | 90.00 | -499.469 eV | 7.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.947 | 12.673 | 6.125 | 90.00 | 101.57 | 90.00 | -85407.126 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.056 | 12.910 | 6.487 | 90.00 | 105.79 | 90.00 | -496.829 eV | 0.85% | 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.