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) | 14.803 | 7.825 | 16.030 | 90.00 | 104.91 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.421 | 7.669 | 15.885 | 90.00 | 105.28 | 90.00 | -1159.003 eV | 0.95% | Download CIF |
| MACE-OFF | P21 (4) | 14.582 | 7.598 | 15.776 | 90.00 | 104.30 | 90.00 | -126357.862 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21 (4) | 14.834 | 7.788 | 16.079 | 90.00 | 104.71 | 90.00 | -1155.218 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 14.107 | 7.885 | 15.504 | 90.00 | 106.79 | 90.00 | -1159.024 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.429 | 7.718 | 15.620 | 90.00 | 107.81 | 90.00 | -126358.146 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 14.607 | 7.840 | 15.804 | 90.00 | 107.77 | 90.00 | -1155.360 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.