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) | 8.528 | 10.670 | 16.609 | 90.00 | 106.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.934 | 10.852 | 15.311 | 90.00 | 108.80 | 90.00 | -944.140 eV | 2.92% | Download CIF |
| MACE-OFF | P21/c (14) | 8.333 | 10.429 | 15.881 | 90.00 | 107.20 | 90.00 | -118386.489 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 8.475 | 10.606 | 16.383 | 90.00 | 107.21 | 90.00 | -939.338 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.932 | 10.854 | 15.289 | 90.00 | 108.83 | 90.00 | -944.143 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.246 | 10.676 | 15.677 | 90.00 | 108.37 | 90.00 | -118386.450 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.410 | 10.848 | 15.961 | 90.00 | 107.79 | 90.00 | -939.144 eV | 1.24% | 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.