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) | 11.066 | 10.860 | 8.697 | 90.00 | 97.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.818 | 11.105 | 8.182 | 90.00 | 100.03 | 90.00 | -691.904 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 10.866 | 10.782 | 8.361 | 90.00 | 97.74 | 90.00 | -89155.222 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 10.988 | 10.806 | 8.587 | 90.00 | 98.07 | 90.00 | -689.563 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.957 | 11.098 | 8.044 | 90.00 | 100.33 | 90.00 | -691.894 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.731 | 10.813 | 8.405 | 90.00 | 97.20 | 90.00 | -89155.222 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.878 | 10.935 | 8.556 | 90.00 | 97.43 | 90.00 | -689.468 eV | 0.71% | 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.