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) | 7.387 | 7.847 | 32.422 | 90.00 | 99.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.048 | 7.477 | 31.183 | 90.00 | 96.38 | 90.00 | -1240.350 eV | 3.17% | Download CIF |
| MACE-OFF | P21/c (14) | 7.577 | 7.387 | 31.828 | 90.00 | 98.39 | 90.00 | -135293.064 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 7.389 | 7.852 | 32.448 | 90.00 | 99.12 | 90.00 | -1235.405 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.742 | 6.737 | 27.503 | 90.00 | 96.55 | 90.00 | -1240.643 eV | 10.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.343 | 6.942 | 27.624 | 90.00 | 99.60 | 90.00 | -135293.023 kJ/mol | 8.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.674 | 6.951 | 27.922 | 90.00 | 99.49 | 90.00 | -1235.140 eV | 9.41% | 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.