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) | 10.153 | 9.615 | 13.943 | 90.00 | 91.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.996 | 9.704 | 14.153 | 90.00 | 91.06 | 90.00 | -868.162 eV | 0.74% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.118 | 9.622 | 13.935 | 90.00 | 92.00 | 90.00 | -167206.259 kJ/mol | 0.09% | Download CIF |
| UMA | P21/c (14) | 10.276 | 9.831 | 14.174 | 90.00 | 90.99 | 90.00 | -865.355 eV | 0.93% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.203 | 9.833 | 13.669 | 90.00 | 90.67 | 90.00 | -868.302 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.107 | 10.001 | 13.300 | 90.00 | 92.87 | 90.00 | -167206.297 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.323 | 10.047 | 13.906 | 90.00 | 90.69 | 90.00 | -865.354 eV | 1.18% | 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.