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) | 7.356 | 6.760 | 10.946 | 90.00 | 94.59 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.422 | 7.014 | 9.913 | 90.00 | 92.75 | 90.00 | -349.074 eV | 2.52% | Download CIF |
| MACE-OFF | P21 (4) | 7.274 | 6.661 | 10.681 | 90.00 | 93.83 | 90.00 | -42554.863 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21 (4) | 7.350 | 6.748 | 10.918 | 90.00 | 94.24 | 90.00 | -347.278 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 7.435 | 7.015 | 9.925 | 90.00 | 92.93 | 90.00 | -349.070 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.237 | 6.469 | 10.915 | 90.00 | 99.02 | 90.00 | -42554.739 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21 (4) | 7.313 | 6.583 | 11.043 | 90.00 | 95.97 | 90.00 | -347.261 eV | 0.81% | 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.