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) | 7.650 | 13.069 | 11.605 | 90.00 | 112.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.463 | 12.487 | 10.730 | 90.00 | 106.71 | 90.00 | -689.424 eV | 4.33% | Download CIF |
| MACE-OFF | P21/c (14) | 7.454 | 12.479 | 11.471 | 90.00 | 114.26 | 90.00 | -82395.277 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 7.656 | 13.069 | 11.608 | 90.00 | 112.78 | 90.00 | -686.738 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.456 | 12.479 | 10.711 | 90.00 | 106.61 | 90.00 | -689.421 eV | 4.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.482 | 12.423 | 11.455 | 90.00 | 115.50 | 90.00 | -82395.390 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.858 | 12.532 | 11.464 | 90.00 | 113.11 | 90.00 | -686.534 eV | 1.38% | 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.