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) | 9.716 | 13.606 | 8.704 | 90.00 | 96.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.753 | 13.208 | 8.752 | 90.00 | 99.30 | 90.00 | -776.384 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 9.768 | 13.303 | 8.249 | 90.00 | 94.07 | 90.00 | -110707.330 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 9.738 | 13.676 | 8.836 | 90.00 | 96.43 | 90.00 | -771.297 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.820 | 12.932 | 9.813 | 90.00 | 92.61 | 90.00 | -775.918 eV | 4.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.405 | 13.048 | 10.938 | 90.00 | 95.01 | 90.00 | -110706.697 kJ/mol | 7.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.843 | 13.328 | 10.818 | 90.00 | 95.04 | 90.00 | -770.230 eV | 5.99% | 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.