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) | 10.638 | 11.435 | 31.354 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.441 | 11.264 | 30.885 | 90.00 | 90.00 | 90.00 | -2504.239 eV | 0.81% | Download CIF |
| MACE-OFF | P212121 (19) | 10.456 | 11.319 | 30.913 | 90.00 | 90.00 | 90.00 | -270888.975 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 10.639 | 11.436 | 31.360 | 90.00 | 90.00 | 90.00 | -2494.295 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.525 | 11.451 | 30.077 | 90.00 | 90.00 | 90.00 | -2503.930 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.524 | 11.397 | 30.406 | 90.00 | 90.00 | 90.00 | -270888.835 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.705 | 11.553 | 30.710 | 90.00 | 90.00 | 90.00 | -2494.080 eV | 0.62% | 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.