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) | 10.510 | 5.091 | 12.541 | 90.00 | 106.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.339 | 4.931 | 12.300 | 90.00 | 107.25 | 90.00 | -412.758 eV | 1.15% | Download CIF |
| MACE-OFF | P21 (4) | 10.396 | 4.789 | 12.311 | 90.00 | 107.37 | 90.00 | -50867.849 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21 (4) | 10.521 | 5.089 | 12.542 | 90.00 | 106.91 | 90.00 | -411.892 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 10.402 | 4.805 | 12.324 | 90.00 | 107.11 | 90.00 | -412.763 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.502 | 4.777 | 12.187 | 90.00 | 107.20 | 90.00 | -50867.854 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21 (4) | 10.653 | 4.972 | 12.363 | 90.00 | 106.68 | 90.00 | -411.880 eV | 0.87% | 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.