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) | 10.095 | 11.034 | 6.336 | 90.00 | 92.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.733 | 11.258 | 6.607 | 90.00 | 91.03 | 90.00 | -466.398 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 10.274 | 11.073 | 6.063 | 90.00 | 90.47 | 90.00 | -65970.825 kJ/mol | 1.26% | Download CIF |
| UMA | P21/c (14) | 10.139 | 11.116 | 6.385 | 90.00 | 92.47 | 90.00 | -467.172 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.533 | 12.513 | 6.773 | 90.00 | 96.15 | 90.00 | -466.964 eV | 6.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.169 | 11.059 | 6.070 | 90.00 | 91.64 | 90.00 | -65970.824 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.131 | 11.078 | 6.369 | 90.00 | 92.42 | 90.00 | -467.162 eV | 0.21% | 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.