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) | 10.694 | 11.743 | 12.658 | 90.00 | 113.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.177 | 11.965 | 12.768 | 90.00 | 112.20 | 90.00 | -914.758 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 10.306 | 11.343 | 12.321 | 90.00 | 112.28 | 90.00 | -119531.858 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 10.695 | 11.745 | 12.660 | 90.00 | 113.11 | 90.00 | -911.144 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.236 | 11.671 | 12.904 | 90.00 | 112.53 | 90.00 | -914.677 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.241 | 11.338 | 12.373 | 90.00 | 111.83 | 90.00 | -119531.859 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.447 | 11.674 | 12.885 | 90.00 | 112.21 | 90.00 | -911.101 eV | 0.86% | 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.