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) | 9.558 | 4.858 | 17.118 | 90.00 | 94.75 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.609 | 4.837 | 16.956 | 90.00 | 93.88 | 90.00 | -537.659 eV | 0.40% | Download CIF |
| MACE-OFF | P21 (4) | 9.498 | 4.725 | 16.866 | 90.00 | 92.99 | 90.00 | -54056.180 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21 (4) | 9.584 | 4.863 | 17.162 | 90.00 | 94.55 | 90.00 | -536.678 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 8.995 | 4.710 | 17.339 | 90.00 | 95.66 | 90.00 | -538.268 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.252 | 4.672 | 16.908 | 90.00 | 93.90 | 90.00 | -54056.107 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21 (4) | 9.254 | 4.902 | 17.157 | 90.00 | 93.94 | 90.00 | -536.512 eV | 0.80% | 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.