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) | 13.538 | 13.027 | 15.346 | 90.00 | 116.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.417 | 12.721 | 15.202 | 90.00 | 116.13 | 90.00 | -1634.927 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 13.360 | 12.687 | 15.200 | 90.00 | 117.71 | 90.00 | -182611.765 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 13.553 | 12.905 | 15.348 | 90.00 | 116.52 | 90.00 | -1628.455 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.471 | 12.623 | 15.272 | 90.00 | 116.04 | 90.00 | -1634.912 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.458 | 12.426 | 15.328 | 90.00 | 117.85 | 90.00 | -182611.721 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.616 | 12.664 | 15.476 | 90.00 | 116.29 | 90.00 | -1628.296 eV | 0.73% | 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.