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) | 4.674 | 17.606 | 19.170 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.703 | 17.195 | 17.513 | 90.00 | 90.00 | 90.00 | -1089.453 eV | 1.93% | Download CIF |
| MACE-OFF | P212121 (19) | 4.624 | 17.644 | 18.932 | 90.00 | 90.00 | 90.00 | -146785.653 kJ/mol | 0.42% | Download CIF |
| UMA Best | P212121 (19) | 4.703 | 17.701 | 19.269 | 90.00 | 90.00 | 90.00 | -1082.661 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.701 | 17.246 | 17.481 | 90.00 | 90.00 | 90.00 | -1089.420 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.588 | 17.759 | 18.928 | 90.00 | 90.00 | 90.00 | -146785.636 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.699 | 17.824 | 19.549 | 90.00 | 90.00 | 90.00 | -1082.449 eV | 0.63% | 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.