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) | 8.321 | 9.070 | 12.609 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.094 | 9.490 | 11.988 | 90.00 | 90.00 | 90.00 | -574.580 eV | 2.05% | Download CIF |
| MACE-OFF | P212121 (19) | 8.250 | 9.143 | 12.275 | 90.00 | 90.00 | 90.00 | -108215.570 kJ/mol | 0.72% | Download CIF |
| UMA Best | P212121 (19) | 8.328 | 9.076 | 12.617 | 90.00 | 90.00 | 90.00 | -573.146 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.072 | 9.579 | 11.884 | 90.00 | 90.00 | 90.00 | -574.588 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.077 | 8.857 | 13.162 | 90.00 | 90.00 | 90.00 | -108215.263 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.272 | 9.085 | 13.578 | 90.00 | 90.00 | 90.00 | -572.774 eV | 1.41% | 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.