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 (4) | 11.930 | 5.838 | 13.657 | 90.00 | 94.67 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.985 | 5.545 | 13.319 | 90.00 | 96.73 | 90.00 | -620.979 eV | 1.52% | Download CIF |
| MACE-OFF | P21 (4) | 11.606 | 5.646 | 13.324 | 90.00 | 95.78 | 90.00 | -72702.332 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21 (4) | 11.939 | 5.840 | 13.672 | 90.00 | 94.78 | 90.00 | -618.545 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 12.149 | 5.576 | 13.070 | 90.00 | 97.20 | 90.00 | -620.948 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.641 | 5.645 | 13.325 | 90.00 | 96.23 | 90.00 | -72702.316 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 11.857 | 5.822 | 13.586 | 90.00 | 94.50 | 90.00 | -618.595 eV | 0.25% | 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.