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) | 9.800 | 11.751 | 14.978 | 90.00 | 94.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.143 | 11.080 | 14.736 | 90.00 | 93.77 | 90.00 | -1182.488 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 9.719 | 11.567 | 14.730 | 90.00 | 95.34 | 90.00 | -141304.428 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 9.808 | 11.705 | 14.938 | 90.00 | 94.82 | 90.00 | -1177.009 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.146 | 10.988 | 14.662 | 90.00 | 93.13 | 90.00 | -1182.461 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.549 | 11.682 | 14.692 | 90.00 | 96.50 | 90.00 | -141304.558 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.714 | 11.766 | 14.959 | 90.00 | 95.37 | 90.00 | -1177.017 eV | 0.27% | 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.