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) | 6.848 | 6.649 | 17.224 | 90.00 | 90.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.883 | 6.538 | 16.848 | 90.00 | 91.04 | 90.00 | -521.570 eV | 0.80% | Download CIF |
| MACE-OFF | P21 (4) | 6.790 | 6.597 | 16.939 | 90.00 | 90.88 | 90.00 | -65415.188 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21 (4) | 6.873 | 6.675 | 17.264 | 90.00 | 90.27 | 90.00 | -518.944 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 6.894 | 6.493 | 16.870 | 90.00 | 93.44 | 90.00 | -521.578 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.581 | 6.631 | 17.148 | 90.00 | 90.81 | 90.00 | -65415.131 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21 (4) | 6.715 | 6.740 | 17.542 | 90.00 | 91.08 | 90.00 | -518.873 eV | 0.94% | 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.