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) | 8.875 | 17.266 | 12.149 | 90.00 | 131.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.309 | 17.918 | 11.660 | 90.00 | 128.26 | 90.00 | -967.060 eV | 2.64% | Download CIF |
| MACE-OFF | P21/c (14) | 8.787 | 17.226 | 11.931 | 90.00 | 130.95 | 90.00 | -126401.454 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 8.915 | 17.355 | 12.243 | 90.00 | 131.36 | 90.00 | -964.096 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.293 | 17.886 | 11.657 | 90.00 | 128.11 | 90.00 | -967.059 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.840 | 17.225 | 11.923 | 90.00 | 131.33 | 90.00 | -126401.458 kJ/mol | 0.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.380 | 16.189 | 12.987 | 90.00 | 133.03 | 90.00 | -963.797 eV | 3.30% | 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.