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) | 9.876 | 15.275 | 11.272 | 90.00 | 93.03 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 9.944 | 15.153 | 11.289 | 90.00 | 91.80 | 90.00 | -1026.365 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 9.728 | 15.166 | 11.073 | 90.00 | 93.37 | 90.00 | -196216.132 kJ/mol | 0.70% | Download CIF |
| UMA | P21/c (14) | 9.928 | 15.425 | 11.352 | 90.00 | 92.79 | 90.00 | -1020.290 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 9.949 | 15.042 | 11.348 | 90.00 | 91.23 | 90.00 | -1026.392 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.700 | 15.041 | 11.040 | 90.00 | 92.59 | 90.00 | -196216.219 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.840 | 15.178 | 11.453 | 90.00 | 92.50 | 90.00 | -1020.101 eV | 0.48% | 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.