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) | 13.171 | 7.042 | 14.183 | 90.00 | 112.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.734 | 7.128 | 14.239 | 90.00 | 111.06 | 90.00 | -826.320 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 13.267 | 7.019 | 13.769 | 90.00 | 113.20 | 90.00 | -111807.115 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21 (4) | 13.260 | 7.082 | 14.263 | 90.00 | 112.10 | 90.00 | -821.551 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 12.559 | 7.238 | 14.282 | 90.00 | 110.41 | 90.00 | -826.314 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.296 | 7.258 | 14.237 | 90.00 | 112.00 | 90.00 | -111806.956 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21 (4) | 12.677 | 7.313 | 14.431 | 90.00 | 111.08 | 90.00 | -821.412 eV | 1.66% | 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.