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) | 4.763 | 13.045 | 13.826 | 90.00 | 95.13 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.690 | 12.760 | 13.867 | 90.00 | 95.54 | 90.00 | -560.532 eV | 0.71% | Download CIF |
| MACE-OFF | P21 (4) | 4.766 | 12.950 | 13.515 | 90.00 | 95.95 | 90.00 | -72317.631 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21 (4) | 4.766 | 13.064 | 13.851 | 90.00 | 95.18 | 90.00 | -558.966 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 4.811 | 12.476 | 13.155 | 90.00 | 97.07 | 90.00 | -560.801 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.960 | 12.812 | 13.200 | 90.00 | 99.24 | 90.00 | -72317.513 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21 (4) | 4.957 | 12.811 | 13.629 | 90.00 | 98.87 | 90.00 | -558.723 eV | 1.56% | 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.