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 (4) | 7.219 | 7.402 | 18.163 | 90.00 | 95.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.192 | 7.248 | 18.096 | 90.00 | 95.95 | 90.00 | -658.297 eV | 0.53% | Download CIF |
| MACE-OFF | P21 (4) | 7.074 | 7.074 | 17.892 | 90.00 | 94.19 | 90.00 | -69861.246 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 7.218 | 7.391 | 18.165 | 90.00 | 95.10 | 90.00 | -655.429 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.221 | 7.137 | 18.257 | 90.00 | 96.56 | 90.00 | -658.308 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.904 | 7.089 | 18.114 | 90.00 | 93.65 | 90.00 | -69861.238 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21 (4) | 6.965 | 7.497 | 18.285 | 90.00 | 93.67 | 90.00 | -655.410 eV | 1.06% | 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.