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) | 11.555 | 5.702 | 11.297 | 90.00 | 106.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.233 | 5.509 | 11.343 | 90.00 | 108.87 | 90.00 | -453.840 eV | 1.30% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.389 | 5.630 | 11.242 | 90.00 | 105.97 | 90.00 | -83948.969 kJ/mol | 0.59% | Download CIF |
| UMA | P21/c (14) | 11.744 | 5.811 | 11.478 | 90.00 | 106.50 | 90.00 | -448.974 eV | 0.87% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.358 | 6.003 | 10.413 | 90.00 | 104.34 | 90.00 | -453.250 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.514 | 5.599 | 11.336 | 90.00 | 93.12 | 90.00 | -83948.506 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.795 | 6.160 | 10.606 | 90.00 | 96.46 | 90.00 | -448.233 eV | 3.64% | 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.