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) | 7.728 | 15.197 | 21.180 | 90.00 | 97.49 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.417 | 15.096 | 20.199 | 90.00 | 91.88 | 90.00 | -1603.354 eV | 2.07% | Download CIF |
| MACE-OFF | P21 (4) | 7.341 | 15.177 | 20.913 | 90.00 | 98.53 | 90.00 | -206952.440 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21 (4) | 7.727 | 15.203 | 21.187 | 90.00 | 97.50 | 90.00 | -1598.917 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.375 | 15.117 | 20.293 | 90.00 | 90.00 | 90.00 | -1603.356 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.299 | 15.199 | 20.729 | 90.00 | 90.00 | 90.00 | -206952.169 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | P21 (4) | 7.616 | 15.267 | 21.001 | 90.00 | 90.00 | 90.00 | -1598.728 eV | 1.15% | 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.