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) | 9.224 | 7.222 | 15.458 | 90.00 | 101.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.176 | 6.672 | 15.567 | 90.00 | 101.57 | 90.00 | -608.123 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 9.092 | 7.296 | 15.169 | 90.00 | 99.68 | 90.00 | -102429.074 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 9.228 | 7.221 | 15.466 | 90.00 | 101.11 | 90.00 | -604.101 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.344 | 6.584 | 15.663 | 90.00 | 102.79 | 90.00 | -608.128 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.105 | 7.177 | 15.359 | 90.00 | 100.84 | 90.00 | -102429.070 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.349 | 7.173 | 15.568 | 90.00 | 101.35 | 90.00 | -603.987 eV | 0.48% | 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.