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) | 8.716 | 9.400 | 20.594 | 90.00 | 107.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.421 | 8.388 | 20.188 | 90.00 | 106.12 | 90.00 | -1101.732 eV | 3.59% | Download CIF |
| MACE-OFF | P21/c (14) | 9.021 | 8.762 | 20.568 | 90.00 | 110.04 | 90.00 | -148487.321 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21/c (14) | 8.700 | 9.366 | 20.530 | 90.00 | 107.43 | 90.00 | -1096.023 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.442 | 8.369 | 20.168 | 90.00 | 105.86 | 90.00 | -1101.737 eV | 3.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.120 | 8.602 | 20.499 | 90.00 | 107.51 | 90.00 | -148487.270 kJ/mol | 2.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.998 | 9.047 | 20.347 | 90.00 | 105.24 | 90.00 | -1095.762 eV | 1.56% | 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.