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) | 9.608 | 6.900 | 15.329 | 90.00 | 125.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.572 | 7.005 | 14.501 | 90.00 | 124.83 | 90.00 | -578.655 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 9.842 | 7.159 | 15.003 | 90.00 | 129.59 | 90.00 | -86491.866 kJ/mol | 1.74% | Download CIF |
| UMA Best | P21/c (14) | 9.734 | 7.140 | 15.588 | 90.00 | 127.63 | 90.00 | -575.847 eV | 1.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.563 | 7.013 | 14.502 | 90.00 | 124.80 | 90.00 | -578.657 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.717 | 7.294 | 14.859 | 90.00 | 128.71 | 90.00 | -86491.692 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.611 | 7.431 | 15.278 | 90.00 | 127.48 | 90.00 | -575.845 eV | 1.50% | 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.