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) | 8.696 | 9.630 | 16.428 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.694 | 9.502 | 16.096 | 90.00 | 90.00 | 90.00 | -994.417 eV | 0.56% | Download CIF |
| MACE-OFF | P212121 (19) | 8.312 | 9.505 | 16.106 | 90.00 | 90.00 | 90.00 | -96031.504 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 8.698 | 9.635 | 16.435 | 90.00 | 90.00 | 90.00 | -992.674 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.735 | 9.507 | 15.982 | 90.00 | 90.00 | 90.00 | -994.425 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.306 | 9.571 | 16.104 | 90.00 | 90.00 | 90.00 | -96031.497 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.563 | 9.752 | 16.319 | 90.00 | 90.00 | 90.00 | -992.605 eV | 0.58% | 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.