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 | P-1 (2) | 7.925 | 12.595 | 15.520 | 87.33 | 87.56 | 87.37 | - | - | Download CIF |
| MACE | P-1 (2) | 8.348 | 12.181 | 15.576 | 89.18 | 82.87 | 87.81 | -1080.508 eV | 2.14% | Download CIF |
| MACE-OFF | P-1 (2) | 7.703 | 12.419 | 15.223 | 88.54 | 88.89 | 87.80 | -111424.300 kJ/mol | 1.30% | Download CIF |
| UMA Best | P-1 (2) | 7.929 | 12.604 | 15.526 | 87.35 | 87.57 | 87.39 | -1078.625 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.352 | 12.171 | 15.575 | 89.23 | 82.89 | 87.79 | -1080.509 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.801 | 12.475 | 15.433 | 87.60 | 89.29 | 88.17 | -111424.153 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.954 | 12.588 | 15.542 | 87.35 | 88.45 | 87.27 | -1078.549 eV | 0.19% | 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.