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) | 11.778 | 16.286 | 7.678 | 90.00 | 93.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.523 | 15.900 | 7.525 | 90.00 | 93.26 | 90.00 | -985.748 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 11.653 | 15.899 | 7.583 | 90.00 | 94.85 | 90.00 | -113883.069 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 11.766 | 16.213 | 7.648 | 90.00 | 93.71 | 90.00 | -982.502 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.622 | 16.023 | 7.409 | 90.00 | 93.34 | 90.00 | -985.549 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.781 | 16.302 | 7.398 | 90.00 | 94.18 | 90.00 | -113882.928 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.830 | 16.364 | 7.430 | 90.00 | 93.62 | 90.00 | -982.375 eV | 0.70% | 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.