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) | 10.503 | 9.003 | 18.924 | 90.00 | 101.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.208 | 8.496 | 18.642 | 90.00 | 104.45 | 90.00 | -1161.785 eV | 1.89% | Download CIF |
| MACE-OFF | P21/c (14) | 10.252 | 8.614 | 18.446 | 90.00 | 101.96 | 90.00 | -139417.375 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 10.472 | 8.827 | 18.923 | 90.00 | 101.93 | 90.00 | -1157.345 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.188 | 8.477 | 18.808 | 90.00 | 104.69 | 90.00 | -1161.767 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.246 | 8.558 | 18.494 | 90.00 | 101.90 | 90.00 | -139417.350 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.452 | 8.769 | 18.969 | 90.00 | 101.82 | 90.00 | -1157.325 eV | 0.57% | 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.