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) | 9.111 | 10.585 | 48.024 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 9.111 | 10.585 | 48.024 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.969 | 10.453 | 47.386 | 90.00 | 90.00 | 90.00 | -331973.091 kJ/mol | 0.69% | Download CIF |
| UMA | P212121 (19) | 9.045 | 10.559 | 48.002 | 90.00 | 90.00 | 90.00 | -3001.036 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.111 | 10.585 | 48.024 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.947 | 10.371 | 46.121 | 90.00 | 90.00 | 90.00 | -331973.410 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.041 | 10.540 | 46.862 | 90.00 | 90.00 | 90.00 | -3000.892 eV | 0.60% | 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.