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 | P212121 (19) | 6.605 | 16.321 | 18.430 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.414 | 15.997 | 17.654 | 90.00 | 90.00 | 90.00 | -1342.995 eV | 1.52% | Download CIF |
| MACE-OFF | P212121 (19) | 6.524 | 16.134 | 17.956 | 90.00 | 90.00 | 90.00 | -153831.529 kJ/mol | 0.83% | Download CIF |
| UMA Best | P212121 (19) | 6.589 | 16.282 | 18.401 | 90.00 | 90.00 | 90.00 | -1335.114 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.397 | 16.668 | 16.713 | 90.00 | 90.00 | 90.00 | -1343.739 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.464 | 16.693 | 17.515 | 90.00 | 90.00 | 90.00 | -153831.308 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.485 | 16.849 | 17.692 | 90.00 | 90.00 | 90.00 | -1334.817 eV | 1.51% | 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.