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 | C2/c (15) | 27.731 | 7.175 | 11.785 | 90.00 | 94.10 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 27.549 | 7.146 | 11.747 | 90.00 | 95.41 | 90.00 | -1639.250 eV | 0.35% | Download CIF |
| MACE-OFF | C2/c (15) | 27.761 | 6.996 | 11.478 | 90.00 | 94.49 | 90.00 | -197199.387 kJ/mol | 0.90% | Download CIF |
| UMA | C2/c (15) | 27.718 | 7.306 | 11.816 | 90.00 | 94.02 | 90.00 | -1630.770 eV | 0.37% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.563 | 7.228 | 11.687 | 90.00 | 96.59 | 90.00 | -1639.266 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.734 | 7.247 | 11.289 | 90.00 | 95.95 | 90.00 | -197199.890 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.782 | 7.358 | 11.681 | 90.00 | 94.17 | 90.00 | -1630.778 eV | 0.61% | 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.