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 (4) | 3.700 | 16.320 | 7.760 | 90.00 | 101.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.892 | 16.273 | 7.366 | 90.00 | 120.88 | 90.00 | -245.117 eV | 3.52% | Download CIF |
| MACE-OFF | P21/c (14) | 3.229 | 16.504 | 7.005 | 90.00 | 106.94 | 90.00 | -43074.539 kJ/mol | 4.41% | Download CIF |
| UMA | P21/c (14) | 3.662 | 16.221 | 7.701 | 90.00 | 101.73 | 90.00 | -303.222 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.520 | 16.334 | 7.620 | 90.00 | 103.51 | 90.00 | -304.690 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.746 | 16.681 | 7.872 | 90.00 | 104.31 | 90.00 | -43291.273 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 3.656 | 16.228 | 7.741 | 90.00 | 102.32 | 90.00 | -303.211 eV | 0.38% | 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.