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) | 14.768 | 8.411 | 19.480 | 90.00 | 123.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.556 | 8.762 | 18.695 | 90.00 | 124.60 | 90.00 | -1387.583 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 14.792 | 8.253 | 19.192 | 90.00 | 122.84 | 90.00 | -173251.494 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 14.789 | 8.423 | 19.509 | 90.00 | 123.32 | 90.00 | -1383.911 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.567 | 8.768 | 18.682 | 90.00 | 124.64 | 90.00 | -1387.585 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.877 | 8.188 | 19.276 | 90.00 | 123.03 | 90.00 | -173251.482 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.669 | 8.303 | 20.194 | 90.00 | 122.21 | 90.00 | -1383.565 eV | 1.04% | 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.