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 | P21212 (18) | 5.029 | 18.940 | 6.071 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P21212 (18) | 5.028 | 18.937 | 6.058 | 90.00 | 90.00 | 90.00 | -386.708 eV | 0.04% | Download CIF |
| MACE-OFF | P21212 (18) | 5.002 | 18.759 | 6.132 | 90.00 | 90.00 | 90.00 | -53680.301 kJ/mol | 0.42% | Download CIF |
| UMA | P21212 (18) | 5.056 | 19.045 | 6.099 | 90.00 | 90.00 | 90.00 | -385.776 eV | 0.26% | Download CIF |
| GAFF+MACE | P21212 (18) | 5.030 | 18.831 | 6.033 | 90.00 | 90.00 | 90.00 | -386.693 eV | 0.20% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 4.954 | 18.497 | 6.219 | 90.00 | 90.00 | 90.00 | -53680.299 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21212 (18) | 5.105 | 18.781 | 6.119 | 90.00 | 90.00 | 90.00 | -385.740 eV | 0.52% | 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.