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) | 6.230 | 6.835 | 30.358 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.032 | 6.695 | 29.140 | 90.00 | 90.00 | 90.00 | -872.954 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 6.089 | 6.654 | 29.920 | 90.00 | 90.00 | 90.00 | -99694.717 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 6.211 | 6.788 | 30.211 | 90.00 | 90.00 | 90.00 | -867.660 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.063 | 6.774 | 28.646 | 90.00 | 90.00 | 90.00 | -872.972 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.129 | 6.701 | 29.320 | 90.00 | 90.00 | 90.00 | -99694.673 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.244 | 6.900 | 29.582 | 90.00 | 90.00 | 90.00 | -867.574 eV | 0.62% | 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.