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) | 14.154 | 14.763 | 13.021 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P21212 (18) | 14.154 | 14.763 | 13.021 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21212 (18) | 13.917 | 14.288 | 13.028 | 90.00 | 90.00 | 90.00 | -206601.322 kJ/mol | 0.82% | Download CIF |
| UMA | P21212 (18) | 14.174 | 14.776 | 13.017 | 90.00 | 90.00 | 90.00 | -1760.680 eV | 0.04% | Download CIF |
| GAFF+MACE | P21212 (18) | 14.256 | 14.702 | 12.245 | 90.00 | 90.00 | 90.00 | -1764.041 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 13.698 | 14.419 | 13.039 | 90.00 | 90.00 | 90.00 | -206601.389 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21212 (18) | 14.059 | 14.745 | 12.895 | 90.00 | 90.00 | 90.00 | -1760.737 eV | 0.29% | 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.