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) | 9.681 | 5.863 | 24.058 | 90.00 | 112.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.384 | 5.790 | 22.964 | 90.00 | 112.97 | 90.00 | -793.169 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 9.299 | 5.615 | 23.468 | 90.00 | 113.18 | 90.00 | -107517.060 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 9.569 | 5.841 | 23.949 | 90.00 | 113.11 | 90.00 | -788.546 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.366 | 5.791 | 22.978 | 90.00 | 112.72 | 90.00 | -793.164 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.273 | 5.630 | 23.314 | 90.00 | 112.65 | 90.00 | -107517.070 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.580 | 5.854 | 23.776 | 90.00 | 112.99 | 90.00 | -788.527 eV | 0.40% | 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.