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) | 7.506 | 11.342 | 11.386 | 90.00 | 110.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.639 | 11.588 | 10.884 | 90.00 | 113.36 | 90.00 | -641.938 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.427 | 11.035 | 11.300 | 90.00 | 111.04 | 90.00 | -66018.001 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 7.515 | 11.351 | 11.397 | 90.00 | 110.37 | 90.00 | -641.376 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.705 | 11.176 | 10.831 | 90.00 | 108.18 | 90.00 | -641.839 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.635 | 10.965 | 11.039 | 90.00 | 108.13 | 90.00 | -66017.963 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21 (4) | 7.680 | 11.268 | 11.145 | 90.00 | 108.59 | 90.00 | -641.372 eV | 1.01% | 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.