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) | 7.131 | 8.764 | 17.546 | 90.00 | 91.71 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.024 | 8.696 | 17.564 | 90.00 | 91.19 | 90.00 | -774.546 eV | 0.44% | Download CIF |
| MACE-OFF | P21 (4) | 7.077 | 8.594 | 17.207 | 90.00 | 91.11 | 90.00 | -84207.428 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 7.140 | 8.773 | 17.572 | 90.00 | 91.72 | 90.00 | -770.935 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 6.979 | 8.660 | 17.644 | 90.00 | 91.20 | 90.00 | -774.545 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.038 | 8.632 | 17.177 | 90.00 | 92.88 | 90.00 | -84207.370 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21 (4) | 7.137 | 8.808 | 17.576 | 90.00 | 93.65 | 90.00 | -770.852 eV | 0.30% | 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.