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) | 25.044 | 5.485 | 29.751 | 90.00 | 97.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 25.219 | 5.369 | 29.752 | 90.00 | 98.39 | 90.00 | -2736.786 eV | 0.54% | Download CIF |
| MACE-OFF | P21 (4) | 24.922 | 5.350 | 29.500 | 90.00 | 97.92 | 90.00 | -318201.315 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21 (4) | 25.173 | 5.496 | 29.856 | 90.00 | 97.55 | 90.00 | -2722.011 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 25.881 | 5.300 | 29.449 | 90.00 | 98.06 | 90.00 | -2736.682 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 25.336 | 5.212 | 29.281 | 90.00 | 96.64 | 90.00 | -318201.136 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 25.831 | 5.368 | 29.665 | 90.00 | 97.11 | 90.00 | -2721.719 eV | 0.97% | 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.