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) | 13.968 | 7.608 | 8.663 | 90.00 | 94.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.736 | 7.412 | 8.836 | 90.00 | 90.96 | 90.00 | -599.388 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 13.922 | 7.690 | 8.233 | 90.00 | 97.32 | 90.00 | -94257.722 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 14.022 | 7.641 | 8.681 | 90.00 | 94.41 | 90.00 | -597.453 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.950 | 7.348 | 8.830 | 90.00 | 90.76 | 90.00 | -599.404 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.759 | 7.916 | 8.085 | 90.00 | 100.91 | 90.00 | -94257.734 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.382 | 7.529 | 8.667 | 90.00 | 96.02 | 90.00 | -597.450 eV | 0.84% | 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.