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) | 14.314 | 13.075 | 12.034 | 90.00 | 109.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.149 | 12.830 | 11.856 | 90.00 | 109.90 | 90.00 | -1440.039 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 14.089 | 12.816 | 11.755 | 90.00 | 110.10 | 90.00 | -163988.451 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 14.314 | 13.070 | 12.024 | 90.00 | 109.94 | 90.00 | -1433.367 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.311 | 12.738 | 11.811 | 90.00 | 109.77 | 90.00 | -1440.110 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.287 | 12.586 | 11.726 | 90.00 | 110.36 | 90.00 | -163988.419 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.526 | 12.774 | 11.950 | 90.00 | 109.99 | 90.00 | -1433.128 eV | 0.75% | 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.