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 | P21 (4) | 7.778 | 13.300 | 11.413 | 90.00 | 91.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.749 | 12.512 | 10.869 | 90.00 | 90.28 | 90.00 | -717.728 eV | 1.95% | Download CIF |
| MACE-OFF | P21 (4) | 7.599 | 12.851 | 11.042 | 90.00 | 90.46 | 90.00 | -98955.305 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21 (4) | 7.774 | 13.271 | 11.391 | 90.00 | 91.37 | 90.00 | -714.701 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 7.696 | 12.642 | 11.206 | 90.00 | 92.61 | 90.00 | -717.501 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.628 | 12.788 | 11.327 | 90.00 | 91.76 | 90.00 | -98955.157 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 7.693 | 13.009 | 11.522 | 90.00 | 91.98 | 90.00 | -714.590 eV | 0.75% | 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.