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) | 6.797 | 13.920 | 9.950 | 90.00 | 91.66 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.715 | 13.348 | 9.925 | 90.00 | 91.67 | 90.00 | -638.601 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 6.642 | 13.970 | 9.727 | 90.00 | 90.36 | 90.00 | -73000.440 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 6.800 | 13.929 | 9.951 | 90.00 | 91.66 | 90.00 | -632.819 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.638 | 13.427 | 9.970 | 90.00 | 92.85 | 90.00 | -638.532 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.797 | 13.683 | 9.870 | 90.00 | 92.78 | 90.00 | -73000.314 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21 (4) | 6.881 | 13.671 | 10.015 | 90.00 | 93.64 | 90.00 | -632.742 eV | 0.80% | 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.