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 | P212121 (19) | 6.921 | 10.910 | 24.068 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.623 | 10.571 | 23.770 | 90.00 | 90.00 | 90.00 | -1139.531 eV | 1.44% | Download CIF |
| MACE-OFF | P212121 (19) | 6.773 | 10.665 | 23.739 | 90.00 | 90.00 | 90.00 | -135243.360 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 6.917 | 10.921 | 24.071 | 90.00 | 90.00 | 90.00 | -1135.664 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.395 | 10.919 | 23.577 | 90.00 | 90.00 | 90.00 | -1139.475 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.557 | 10.875 | 24.029 | 90.00 | 90.00 | 90.00 | -135243.224 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.663 | 10.997 | 24.087 | 90.00 | 90.00 | 90.00 | -1135.508 eV | 0.77% | 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.