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) | 9.961 | 10.518 | 13.839 | 90.00 | 106.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.461 | 10.251 | 13.646 | 90.00 | 105.92 | 90.00 | -985.196 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 9.835 | 10.313 | 13.565 | 90.00 | 106.24 | 90.00 | -111733.150 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 9.963 | 10.522 | 13.840 | 90.00 | 106.37 | 90.00 | -981.223 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.408 | 10.259 | 13.647 | 90.00 | 105.62 | 90.00 | -985.192 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.869 | 10.100 | 13.558 | 90.00 | 104.30 | 90.00 | -111733.152 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.123 | 10.368 | 13.673 | 90.00 | 106.24 | 90.00 | -981.048 eV | 0.72% | 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.