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) | 4.680 | 10.360 | 17.850 | 90.00 | 105.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.538 | 10.042 | 17.655 | 90.00 | 104.14 | 90.00 | -559.243 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 4.599 | 10.106 | 17.756 | 90.00 | 104.38 | 90.00 | -80590.659 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 4.667 | 10.326 | 17.994 | 90.00 | 104.77 | 90.00 | -556.550 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.530 | 10.364 | 16.258 | 90.00 | 92.65 | 90.00 | -559.240 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.667 | 10.169 | 16.650 | 90.00 | 97.17 | 90.00 | -80590.751 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.797 | 10.225 | 17.438 | 90.00 | 98.74 | 90.00 | -556.452 eV | 1.60% | 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.