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/c (14) | 11.158 | 11.280 | 12.259 | 90.00 | 105.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.090 | 11.398 | 10.502 | 90.00 | 105.85 | 90.00 | -995.642 eV | 3.98% | Download CIF |
| MACE-OFF | P21/c (14) | 10.973 | 10.913 | 11.915 | 90.00 | 107.41 | 90.00 | -108112.205 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 11.155 | 11.247 | 12.235 | 90.00 | 105.77 | 90.00 | -992.863 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.105 | 11.419 | 10.459 | 90.00 | 105.74 | 90.00 | -995.647 eV | 4.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.901 | 11.472 | 11.426 | 90.00 | 108.89 | 90.00 | -108112.072 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.991 | 11.925 | 11.657 | 90.00 | 107.83 | 90.00 | -992.656 eV | 2.23% | 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.