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) | 10.301 | 26.909 | 12.547 | 90.00 | 111.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.055 | 24.710 | 12.365 | 90.00 | 111.79 | 90.00 | -2077.230 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 10.285 | 25.874 | 12.549 | 90.00 | 115.05 | 90.00 | -221432.379 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 10.299 | 27.124 | 12.523 | 90.00 | 112.70 | 90.00 | -2067.166 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.076 | 24.275 | 12.414 | 90.00 | 112.24 | 90.00 | -2077.343 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.451 | 24.795 | 12.388 | 90.00 | 114.05 | 90.00 | -221435.086 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.254 | 27.090 | 12.450 | 90.00 | 111.88 | 90.00 | -2067.280 eV | 0.39% | 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.