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) | 9.138 | 6.178 | 14.406 | 90.00 | 125.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.162 | 6.177 | 14.068 | 90.00 | 125.22 | 90.00 | -437.709 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 9.039 | 6.065 | 14.320 | 90.00 | 125.20 | 90.00 | -57685.652 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 9.157 | 6.201 | 14.402 | 90.00 | 125.35 | 90.00 | -435.538 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.248 | 6.181 | 13.987 | 90.00 | 124.94 | 90.00 | -437.706 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.699 | 6.080 | 14.088 | 90.00 | 120.24 | 90.00 | -57685.649 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.165 | 6.779 | 12.869 | 90.00 | 110.34 | 90.00 | -435.532 eV | 6.57% | 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.