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) | 9.271 | 6.705 | 9.618 | 90.00 | 97.69 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 8.775 | 6.643 | 9.629 | 90.00 | 100.24 | 90.00 | -399.072 eV | 1.30% | Download CIF |
| MACE-OFF | P21/m (11) | 9.133 | 6.520 | 9.520 | 90.00 | 98.13 | 90.00 | -41595.779 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/m (11) | 9.282 | 6.710 | 9.630 | 90.00 | 97.71 | 90.00 | -398.594 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/m (11) | 8.828 | 6.691 | 9.552 | 90.00 | 100.89 | 90.00 | -399.060 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 9.312 | 6.609 | 9.602 | 90.00 | 100.05 | 90.00 | -41595.736 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P21/m (11) | 9.374 | 6.852 | 9.628 | 90.00 | 99.57 | 90.00 | -398.573 eV | 0.74% | 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.