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) | 7.827 | 24.229 | 7.840 | 90.00 | 110.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.395 | 24.235 | 7.712 | 90.00 | 106.62 | 90.00 | -966.762 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 7.868 | 23.681 | 7.600 | 90.00 | 110.04 | 90.00 | -117951.477 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 7.823 | 24.231 | 7.831 | 90.00 | 110.03 | 90.00 | -961.744 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.390 | 24.250 | 7.718 | 90.00 | 106.76 | 90.00 | -966.765 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.879 | 23.979 | 7.577 | 90.00 | 110.73 | 90.00 | -117951.469 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.823 | 24.616 | 7.721 | 90.00 | 110.49 | 90.00 | -961.652 eV | 0.57% | 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.