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) | 8.463 | 19.346 | 13.084 | 90.00 | 92.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.456 | 19.352 | 13.080 | 90.00 | 92.15 | 90.00 | -1420.804 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 8.426 | 19.230 | 13.015 | 90.00 | 92.12 | 90.00 | -172495.651 kJ/mol | 0.26% | Download CIF |
| UMA Best | P21/c (14) | 8.466 | 19.353 | 13.088 | 90.00 | 92.10 | 90.00 | -1416.845 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.401 | 18.476 | 13.326 | 90.00 | 92.22 | 90.00 | -1420.992 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.422 | 18.796 | 13.086 | 90.00 | 91.65 | 90.00 | -172495.676 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.511 | 18.693 | 13.476 | 90.00 | 92.11 | 90.00 | -1416.612 eV | 1.16% | 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.