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) | 5.525 | 13.820 | 12.450 | 90.00 | 93.95 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.525 | 13.820 | 12.450 | 90.00 | 93.95 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.446 | 13.861 | 12.546 | 90.00 | 94.08 | 90.00 | -115726.028 kJ/mol | 0.43% | Download CIF |
| UMA | P21/c (14) | 5.604 | 14.000 | 12.576 | 90.00 | 94.08 | 90.00 | -538.666 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.525 | 13.820 | 12.450 | 90.00 | 93.95 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.294 | 14.590 | 12.491 | 90.00 | 91.49 | 90.00 | -115726.069 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.492 | 14.840 | 12.309 | 90.00 | 91.37 | 90.00 | -538.604 eV | 1.76% | 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.