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 (4) | 4.683 | 10.989 | 11.905 | 90.00 | 90.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.690 | 10.675 | 11.533 | 90.00 | 90.77 | 90.00 | -411.246 eV | 1.04% | Download CIF |
| MACE-OFF | P21 (4) | 4.623 | 10.793 | 11.731 | 90.00 | 90.68 | 90.00 | -49512.578 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21 (4) | 4.683 | 10.993 | 11.908 | 90.00 | 90.55 | 90.00 | -409.728 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 4.700 | 10.568 | 11.545 | 90.00 | 91.47 | 90.00 | -411.243 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.635 | 10.600 | 11.564 | 90.00 | 92.92 | 90.00 | -49512.420 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 4.696 | 10.789 | 11.780 | 90.00 | 93.35 | 90.00 | -409.672 eV | 0.78% | 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.