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/m (11) | 7.477 | 6.792 | 12.191 | 90.00 | 92.72 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 7.499 | 6.857 | 11.760 | 90.00 | 94.07 | 90.00 | -401.696 eV | 0.92% | Download CIF |
| MACE-OFF | P21/m (11) | 7.386 | 6.534 | 11.865 | 90.00 | 94.47 | 90.00 | -46562.628 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/m (11) | 7.487 | 6.795 | 12.208 | 90.00 | 92.76 | 90.00 | -400.043 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.119 | 6.768 | 12.224 | 90.00 | 100.31 | 90.00 | -401.751 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.488 | 6.438 | 12.283 | 90.00 | 99.50 | 90.00 | -46562.614 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21 (4) | 7.555 | 6.746 | 12.696 | 90.00 | 97.52 | 90.00 | -399.943 eV | 1.42% | 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.