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) | 8.132 | 15.101 | 10.474 | 90.00 | 95.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.327 | 14.664 | 10.020 | 90.00 | 95.21 | 90.00 | -842.915 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 7.859 | 14.844 | 10.341 | 90.00 | 97.49 | 90.00 | -101713.002 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 8.058 | 15.125 | 10.361 | 90.00 | 95.30 | 90.00 | -839.192 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.333 | 14.646 | 10.015 | 90.00 | 95.21 | 90.00 | -842.916 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.686 | 14.741 | 10.556 | 90.00 | 95.79 | 90.00 | -101713.007 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.857 | 14.940 | 10.682 | 90.00 | 94.58 | 90.00 | -839.112 eV | 1.12% | 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.