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) | 8.210 | 6.432 | 20.950 | 90.00 | 90.76 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.156 | 6.413 | 20.830 | 90.00 | 90.85 | 90.00 | -766.670 eV | 0.26% | Download CIF |
| MACE-OFF | P21 (4) | 8.068 | 6.227 | 20.587 | 90.00 | 90.81 | 90.00 | -75078.181 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21 (4) | 8.222 | 6.442 | 20.965 | 90.00 | 90.71 | 90.00 | -764.693 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 8.146 | 6.353 | 20.635 | 90.00 | 91.05 | 90.00 | -766.668 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.078 | 6.210 | 20.545 | 90.00 | 90.98 | 90.00 | -75078.192 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21 (4) | 8.269 | 6.389 | 20.963 | 90.00 | 90.55 | 90.00 | -764.698 eV | 0.26% | 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.