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 | Pna21 (33) | 6.936 | 19.161 | 6.496 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 6.721 | 19.133 | 6.634 | 90.00 | 90.00 | 90.00 | -519.803 eV | 0.89% | Download CIF |
| MACE-OFF | Pna21 (33) | 6.680 | 18.908 | 6.501 | 90.00 | 90.00 | 90.00 | -103903.898 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pna21 (33) | 7.024 | 19.485 | 6.608 | 90.00 | 90.00 | 90.00 | -518.089 eV | 0.78% | Download CIF |
| GAFF+MACE | Pna21 (33) | 6.569 | 19.355 | 6.682 | 90.00 | 90.00 | 90.00 | -519.816 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 6.579 | 18.889 | 6.593 | 90.00 | 90.00 | 90.00 | -103903.904 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pna21 (33) | 5.984 | 19.788 | 7.690 | 90.00 | 90.00 | 90.00 | -517.872 eV | 5.90% | 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.