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) | 5.768 | 13.885 | 18.048 | 90.00 | 108.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.886 | 13.394 | 17.667 | 90.00 | 103.24 | 90.00 | -907.796 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 4.896 | 13.702 | 17.520 | 90.00 | 105.54 | 90.00 | -106794.894 kJ/mol | 3.48% | Download CIF |
| UMA Best | P21/c (14) | 5.952 | 14.120 | 18.081 | 90.00 | 106.83 | 90.00 | -905.613 eV | 0.98% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.341 | 14.934 | 17.269 | 90.00 | 106.24 | 90.00 | -909.436 eV | 3.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.324 | 15.036 | 17.033 | 90.00 | 107.09 | 90.00 | -107900.870 kJ/mol | 3.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.680 | 14.919 | 17.801 | 90.00 | 108.06 | 90.00 | -906.713 eV | 1.75% | 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.