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 | P21/c (14) | 4.870 | 10.017 | 16.299 | 90.00 | 106.57 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 4.860 | 9.960 | 16.259 | 90.00 | 106.40 | 90.00 | -525.200 eV | 0.19% | Download CIF |
| MACE-OFF | P21/c (14) | 4.721 | 9.688 | 15.779 | 90.00 | 106.91 | 90.00 | -44041.503 kJ/mol | 1.62% | Download CIF |
| UMA | P21/c (14) | 4.812 | 9.885 | 16.038 | 90.00 | 106.36 | 90.00 | -522.934 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.289 | 8.808 | 14.641 | 90.00 | 106.68 | 90.00 | -524.907 eV | 8.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.342 | 8.426 | 14.186 | 90.00 | 106.73 | 90.00 | -44041.298 kJ/mol | 9.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.265 | 8.786 | 14.521 | 90.00 | 107.39 | 90.00 | -522.654 eV | 8.71% | 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.