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) | 7.076 | 7.182 | 13.334 | 88.56 | 77.18 | 85.23 | - | - | Download CIF |
| MACE | P-1 (2) | 6.892 | 7.059 | 13.041 | 76.34 | 88.81 | 83.22 | -470.482 eV | 3.48% | Download CIF |
| MACE-OFF | P-1 (2) | 6.845 | 7.073 | 13.037 | 89.27 | 76.17 | 84.22 | -50847.288 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 7.037 | 7.153 | 13.277 | 88.39 | 77.14 | 85.09 | -468.399 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.884 | 7.044 | 13.040 | 76.39 | 88.78 | 83.77 | -470.480 eV | 3.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.842 | 7.085 | 13.015 | 89.19 | 75.96 | 85.09 | -50847.289 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.979 | 7.181 | 13.281 | 88.01 | 76.61 | 85.66 | -468.396 eV | 0.44% | 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.