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) | 6.989 | 29.543 | 8.349 | 90.00 | 122.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.334 | 28.640 | 8.264 | 90.00 | 123.73 | 90.00 | -934.847 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 6.825 | 29.350 | 8.370 | 90.00 | 123.93 | 90.00 | -113768.728 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 6.989 | 29.624 | 8.349 | 90.00 | 123.02 | 90.00 | -932.427 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.267 | 28.778 | 8.185 | 90.00 | 124.16 | 90.00 | -934.786 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.819 | 29.335 | 8.283 | 90.00 | 122.65 | 90.00 | -113768.679 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.957 | 29.921 | 8.319 | 90.00 | 123.02 | 90.00 | -932.376 eV | 0.35% | 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.