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) | 11.080 | 8.376 | 14.387 | 90.00 | 112.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.965 | 8.295 | 13.870 | 90.00 | 111.63 | 90.00 | -807.358 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 10.858 | 8.046 | 13.942 | 90.00 | 110.71 | 90.00 | -97142.782 kJ/mol | 1.70% | Download CIF |
| UMA Best | P21/c (14) | 11.073 | 8.258 | 14.333 | 90.00 | 112.20 | 90.00 | -803.526 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.961 | 8.242 | 13.943 | 90.00 | 111.78 | 90.00 | -807.351 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.521 | 7.928 | 14.546 | 90.00 | 111.07 | 90.00 | -97142.734 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.711 | 8.141 | 15.116 | 90.00 | 112.45 | 90.00 | -803.168 eV | 1.90% | 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.