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) | 6.192 | 5.530 | 17.580 | 90.00 | 101.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.858 | 5.404 | 17.012 | 90.00 | 104.32 | 90.00 | -344.994 eV | 2.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.122 | 5.478 | 17.489 | 90.00 | 101.76 | 90.00 | -61480.987 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 6.256 | 5.555 | 17.775 | 90.00 | 101.20 | 90.00 | -344.097 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.881 | 5.410 | 16.979 | 90.00 | 105.10 | 90.00 | -344.994 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.300 | 5.352 | 17.224 | 90.00 | 101.73 | 90.00 | -61480.983 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.581 | 5.530 | 17.191 | 90.00 | 99.80 | 90.00 | -344.070 eV | 1.54% | 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.