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/c (14) | 11.120 | 11.689 | 12.927 | 90.00 | 110.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.840 | 11.848 | 12.378 | 90.00 | 108.23 | 90.00 | -1059.220 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 11.009 | 11.593 | 12.606 | 90.00 | 110.28 | 90.00 | -120037.893 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 11.124 | 11.693 | 12.933 | 90.00 | 110.46 | 90.00 | -1056.536 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.853 | 11.960 | 12.151 | 90.00 | 106.68 | 90.00 | -1059.124 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.033 | 11.540 | 12.594 | 90.00 | 109.26 | 90.00 | -120037.835 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.096 | 11.535 | 13.018 | 90.00 | 108.53 | 90.00 | -1056.258 eV | 0.55% | 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.