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/m (11) | 9.429 | 7.006 | 12.029 | 90.00 | 112.83 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 9.058 | 7.148 | 11.903 | 90.00 | 111.95 | 90.00 | -488.687 eV | 1.25% | Download CIF |
| MACE-OFF | P21/m (11) | 9.111 | 6.827 | 11.846 | 90.00 | 110.52 | 90.00 | -60971.787 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/m (11) | 9.433 | 7.014 | 12.054 | 90.00 | 112.83 | 90.00 | -488.738 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/m (11) | 8.968 | 7.222 | 11.844 | 90.00 | 111.60 | 90.00 | -488.699 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 9.074 | 6.769 | 11.819 | 90.00 | 110.53 | 90.00 | -60971.774 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/m (11) | 9.377 | 7.040 | 11.993 | 90.00 | 112.09 | 90.00 | -488.723 eV | 0.29% | 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.