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) | 13.231 | 8.170 | 16.343 | 90.00 | 120.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.646 | 7.912 | 16.264 | 90.00 | 119.90 | 90.00 | -954.159 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 13.653 | 8.123 | 16.685 | 90.00 | 123.32 | 90.00 | -195104.549 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21/c (14) | 13.377 | 8.285 | 16.430 | 90.00 | 120.56 | 90.00 | -951.118 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.603 | 7.930 | 14.104 | 90.00 | 116.58 | 90.00 | -954.227 eV | 3.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.792 | 8.139 | 14.891 | 90.00 | 118.31 | 90.00 | -195103.044 kJ/mol | 3.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.041 | 8.398 | 15.200 | 90.00 | 120.07 | 90.00 | -949.382 eV | 3.97% | 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.