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) | 7.667 | 11.430 | 26.118 | 90.00 | 105.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.473 | 11.148 | 26.163 | 90.00 | 104.71 | 90.00 | -1459.582 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 7.728 | 10.996 | 25.931 | 90.00 | 106.88 | 90.00 | -155907.891 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 7.669 | 11.433 | 26.126 | 90.00 | 105.87 | 90.00 | -1452.190 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.533 | 10.985 | 26.211 | 90.00 | 104.95 | 90.00 | -1459.581 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.741 | 10.947 | 25.788 | 90.00 | 106.93 | 90.00 | -155907.899 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.736 | 11.302 | 25.945 | 90.00 | 105.67 | 90.00 | -1452.094 eV | 0.47% | 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.