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) | 18.594 | 5.910 | 15.422 | 90.00 | 101.13 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 18.594 | 5.910 | 15.422 | 90.00 | 101.13 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 17.273 | 6.614 | 14.449 | 90.00 | 110.74 | 90.00 | -118502.790 kJ/mol | 5.11% | Download CIF |
| UMA | P21/c (14) | 18.590 | 5.925 | 15.468 | 90.00 | 101.17 | 90.00 | -1121.637 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.594 | 5.910 | 15.422 | 90.00 | 101.13 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.112 | 5.764 | 15.301 | 90.00 | 100.50 | 90.00 | -119884.598 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.493 | 5.911 | 15.646 | 90.00 | 101.83 | 90.00 | -1121.620 eV | 0.40% | 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.