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) | 7.338 | 12.777 | 16.688 | 90.00 | 105.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.944 | 12.426 | 16.307 | 90.00 | 105.09 | 90.00 | -957.314 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 7.297 | 12.519 | 16.555 | 90.00 | 105.15 | 90.00 | -126137.400 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 7.308 | 12.637 | 16.565 | 90.00 | 105.00 | 90.00 | -946.914 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.984 | 12.509 | 16.023 | 90.00 | 105.40 | 90.00 | -957.374 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.316 | 12.455 | 16.276 | 90.00 | 106.63 | 90.00 | -126137.542 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.263 | 12.740 | 16.472 | 90.00 | 105.76 | 90.00 | -946.854 eV | 0.49% | 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.