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) | 12.546 | 7.436 | 13.105 | 90.00 | 100.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.909 | 6.638 | 14.282 | 90.00 | 111.20 | 90.00 | -773.741 eV | 4.74% | Download CIF |
| MACE-OFF | P21/c (14) | 12.395 | 7.477 | 12.800 | 90.00 | 101.34 | 90.00 | -109268.981 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 12.645 | 7.562 | 13.193 | 90.00 | 100.97 | 90.00 | -775.017 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.921 | 6.628 | 14.280 | 90.00 | 111.11 | 90.00 | -773.738 eV | 4.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.747 | 7.088 | 13.269 | 90.00 | 104.07 | 90.00 | -109268.914 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.963 | 7.320 | 13.559 | 90.00 | 104.91 | 90.00 | -774.903 eV | 1.78% | 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.