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) | 8.021 | 17.334 | 10.005 | 90.00 | 122.02 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.021 | 17.334 | 10.005 | 90.00 | 122.02 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.085 | 16.391 | 10.182 | 90.00 | 122.67 | 90.00 | -102384.960 kJ/mol | 1.40% | Download CIF |
| UMA | P21/c (14) | 8.032 | 17.341 | 10.012 | 90.00 | 122.04 | 90.00 | -749.881 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.753 | 18.408 | 9.373 | 90.00 | 122.40 | 90.00 | -748.445 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.131 | 14.028 | 10.806 | 90.00 | 120.97 | 90.00 | -102385.326 kJ/mol | 4.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.243 | 14.975 | 10.649 | 90.00 | 121.94 | 90.00 | -749.481 eV | 3.81% | 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.