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) | 6.090 | 26.031 | 9.646 | 90.00 | 107.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.947 | 26.265 | 9.511 | 90.00 | 109.61 | 90.00 | -1055.854 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 5.925 | 25.554 | 9.421 | 90.00 | 108.98 | 90.00 | -98023.457 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 6.099 | 26.089 | 9.663 | 90.00 | 107.83 | 90.00 | -1052.976 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.018 | 25.911 | 9.573 | 90.00 | 110.90 | 90.00 | -1055.731 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.968 | 25.698 | 9.434 | 90.00 | 110.20 | 90.00 | -98023.461 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.127 | 25.823 | 9.776 | 90.00 | 110.31 | 90.00 | -1052.863 eV | 0.69% | 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.