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) | 12.761 | 12.128 | 7.997 | 90.00 | 102.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.619 | 12.034 | 7.726 | 90.00 | 103.59 | 90.00 | -754.476 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 12.174 | 11.667 | 7.640 | 90.00 | 98.78 | 90.00 | -109616.175 kJ/mol | 2.53% | Download CIF |
| UMA Best | P21/c (14) | 12.815 | 12.215 | 8.044 | 90.00 | 102.99 | 90.00 | -751.832 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.623 | 11.952 | 7.662 | 90.00 | 102.32 | 90.00 | -754.370 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.291 | 11.620 | 7.668 | 90.00 | 98.41 | 90.00 | -109616.051 kJ/mol | 2.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.819 | 12.320 | 8.032 | 90.00 | 102.89 | 90.00 | -751.837 eV | 0.41% | 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.