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) | 13.980 | 3.738 | 21.618 | 90.00 | 120.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.859 | 3.722 | 21.614 | 90.00 | 122.36 | 90.00 | -689.154 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 13.909 | 3.721 | 21.521 | 90.00 | 120.27 | 90.00 | -86830.278 kJ/mol | 0.25% | Download CIF |
| UMA Best | P21/c (14) | 13.994 | 3.758 | 21.674 | 90.00 | 120.43 | 90.00 | -688.503 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.761 | 3.748 | 21.671 | 90.00 | 122.65 | 90.00 | -689.144 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.606 | 3.684 | 21.558 | 90.00 | 120.40 | 90.00 | -86830.192 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.904 | 3.821 | 21.671 | 90.00 | 120.17 | 90.00 | -688.497 eV | 0.52% | 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.