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) | 18.414 | 7.895 | 9.605 | 90.00 | 105.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.840 | 7.754 | 9.571 | 90.00 | 105.00 | 90.00 | -946.451 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 18.050 | 7.714 | 9.495 | 90.00 | 104.25 | 90.00 | -109729.425 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 18.433 | 7.908 | 9.626 | 90.00 | 105.07 | 90.00 | -944.163 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.562 | 8.159 | 9.523 | 90.00 | 102.99 | 90.00 | -946.258 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.020 | 7.649 | 9.712 | 90.00 | 103.05 | 90.00 | -109729.084 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.310 | 7.907 | 9.827 | 90.00 | 103.56 | 90.00 | -943.743 eV | 0.65% | 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.