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) | 14.452 | 13.089 | 17.558 | 90.00 | 96.01 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.231 | 12.781 | 17.222 | 90.00 | 96.30 | 90.00 | -2179.862 eV | 0.99% | Download CIF |
| MACE-OFF | P21 (4) | 14.257 | 12.762 | 17.072 | 90.00 | 95.56 | 90.00 | -240334.441 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21 (4) | 14.454 | 13.091 | 17.560 | 90.00 | 96.00 | 90.00 | -2164.635 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 14.251 | 12.604 | 17.019 | 90.00 | 96.27 | 90.00 | -2180.042 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.370 | 12.749 | 16.938 | 90.00 | 95.72 | 90.00 | -240334.438 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21 (4) | 14.560 | 13.023 | 17.312 | 90.00 | 95.90 | 90.00 | -2164.396 eV | 0.45% | 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.