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 | I-4 (82) | 20.556 | 20.556 | 10.903 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I-4 (82) | 20.275 | 20.275 | 10.698 | 90.00 | 90.00 | 90.00 | -3074.391 eV | 0.77% | Download CIF |
| MACE-OFF | I-4 (82) | 20.214 | 20.214 | 10.576 | 90.00 | 90.00 | 90.00 | -336881.389 kJ/mol | 1.06% | Download CIF |
| UMA Best | I-4 (82) | 20.505 | 20.505 | 10.864 | 90.00 | 90.00 | 90.00 | -3061.699 eV | 0.14% | Download CIF |
| GAFF+MACE | I-4 (82) | 20.227 | 20.227 | 10.728 | 90.00 | 90.00 | 90.00 | -3074.295 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | I-4 (82) | 20.234 | 20.234 | 10.585 | 90.00 | 90.00 | 90.00 | -336881.091 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | I-4 (82) | 20.424 | 20.424 | 10.811 | 90.00 | 90.00 | 90.00 | -3061.436 eV | 0.35% | 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.