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 | P-421c (114) | 9.443 | 9.443 | 12.301 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P-421c (114) | 9.484 | 9.484 | 11.750 | 90.00 | 90.00 | 90.00 | -660.776 eV | 0.89% | Download CIF |
| MACE-OFF Best | P-421c (114) | 9.411 | 9.411 | 12.168 | 90.00 | 90.00 | 90.00 | -125623.772 kJ/mol | 0.29% | Download CIF |
| UMA | P-421c (114) | 9.630 | 9.630 | 12.445 | 90.00 | 90.00 | 90.00 | -657.519 eV | 0.85% | Download CIF |
| GAFF+MACE | P21 (4) | 7.863 | 11.838 | 11.355 | 90.00 | 90.08 | 90.00 | -660.086 eV | 8.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.772 | 9.453 | 12.181 | 90.00 | 103.05 | 90.00 | -125622.961 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21 (4) | 8.195 | 11.838 | 11.874 | 90.00 | 92.72 | 90.00 | -656.790 eV | 7.26% | 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.