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) | 7.563 | 16.969 | 11.191 | 90.00 | 105.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.410 | 16.490 | 11.138 | 90.00 | 104.84 | 90.00 | -969.265 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 7.300 | 16.775 | 10.977 | 90.00 | 105.72 | 90.00 | -107982.817 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 7.565 | 16.979 | 11.199 | 90.00 | 105.56 | 90.00 | -963.186 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.354 | 16.427 | 11.211 | 90.00 | 104.53 | 90.00 | -969.275 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.271 | 16.834 | 11.005 | 90.00 | 106.78 | 90.00 | -107982.792 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.532 | 17.097 | 11.230 | 90.00 | 106.47 | 90.00 | -963.118 eV | 0.34% | 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.