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 | P-1 (2) | 7.934 | 8.199 | 10.452 | 68.88 | 75.04 | 76.18 | - | - | Download CIF |
| MACE | P-1 (2) | 7.876 | 8.101 | 10.548 | 71.89 | 73.65 | 77.37 | -418.736 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 7.907 | 8.187 | 10.426 | 68.75 | 75.02 | 76.26 | -48636.916 kJ/mol | 0.14% | Download CIF |
| UMA Best | P-1 (2) | 7.947 | 8.210 | 10.464 | 68.85 | 75.07 | 76.19 | -417.183 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.772 | 8.192 | 10.420 | 76.82 | 74.27 | 77.96 | -418.760 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.077 | 8.145 | 10.139 | 72.10 | 67.33 | 77.74 | -48636.830 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.091 | 8.143 | 10.517 | 72.54 | 67.66 | 76.81 | -417.061 eV | 1.63% | 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.