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) | 7.341 | 8.205 | 12.133 | 90.00 | 112.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.653 | 9.259 | 11.010 | 90.00 | 106.98 | 90.00 | -456.008 eV | 5.73% | Download CIF |
| MACE-OFF | P21/c (14) | 7.257 | 8.209 | 11.962 | 90.00 | 112.72 | 90.00 | -71740.046 kJ/mol | 0.48% | Download CIF |
| UMA Best | P21/c (14) | 7.369 | 8.258 | 12.245 | 90.00 | 112.23 | 90.00 | -455.535 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.158 | 9.085 | 10.926 | 90.00 | 112.70 | 90.00 | -455.949 eV | 3.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.172 | 8.342 | 11.773 | 90.00 | 111.78 | 90.00 | -71740.050 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.344 | 8.438 | 12.261 | 90.00 | 111.76 | 90.00 | -455.475 eV | 0.70% | 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.