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) | 7.822 | 19.972 | 12.012 | 90.00 | 92.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.222 | 19.634 | 10.769 | 90.00 | 94.33 | 90.00 | -1210.788 eV | 3.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.681 | 19.343 | 11.995 | 90.00 | 93.50 | 90.00 | -136785.267 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.824 | 19.982 | 12.016 | 90.00 | 92.83 | 90.00 | -1206.230 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.284 | 19.561 | 10.693 | 90.00 | 95.24 | 90.00 | -1210.893 eV | 3.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.837 | 19.372 | 11.715 | 90.00 | 95.22 | 90.00 | -136785.251 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.972 | 19.856 | 11.962 | 90.00 | 94.88 | 90.00 | -1206.077 eV | 0.68% | 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.