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) | 11.127 | 9.195 | 13.094 | 90.00 | 101.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.383 | 8.986 | 13.243 | 90.00 | 104.12 | 90.00 | -901.081 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 10.763 | 9.069 | 12.927 | 90.00 | 100.14 | 90.00 | -113252.391 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 11.062 | 9.147 | 13.086 | 90.00 | 101.00 | 90.00 | -898.277 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.484 | 8.922 | 13.208 | 90.00 | 103.47 | 90.00 | -901.057 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.675 | 8.902 | 12.880 | 90.00 | 98.61 | 90.00 | -113252.471 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.321 | 8.997 | 12.755 | 90.00 | 97.75 | 90.00 | -898.136 eV | 1.41% | 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.