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 | C2/c (15) | 17.519 | 6.408 | 14.200 | 90.00 | 99.18 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.386 | 6.596 | 13.785 | 90.00 | 100.91 | 90.00 | -1010.644 eV | 2.21% | Download CIF |
| MACE-OFF | C2/c (15) | 17.368 | 6.455 | 13.867 | 90.00 | 99.56 | 90.00 | -170927.191 kJ/mol | 0.69% | Download CIF |
| UMA Best | C2/c (15) | 17.549 | 6.426 | 14.233 | 90.00 | 99.23 | 90.00 | -1005.096 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.653 | 8.578 | 13.889 | 98.41 | 90.01 | 112.76 | -505.307 eV | 20.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.329 | 8.560 | 14.670 | 84.49 | 89.99 | 68.34 | -85463.612 kJ/mol | 20.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.397 | 8.733 | 15.094 | 83.86 | 89.98 | 68.64 | -502.369 eV | 21.08% | 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.