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) | 8.091 | 11.382 | 36.394 | 90.00 | 96.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.972 | 11.267 | 35.962 | 90.00 | 95.62 | 90.00 | -2271.340 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 7.870 | 11.221 | 36.054 | 90.00 | 97.85 | 90.00 | -229070.058 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 8.090 | 11.380 | 36.392 | 90.00 | 96.92 | 90.00 | -2262.991 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.514 | 11.050 | 35.448 | 90.00 | 95.90 | 90.00 | -2272.100 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.934 | 11.331 | 36.031 | 90.00 | 98.42 | 90.00 | -229069.925 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.083 | 11.414 | 36.087 | 90.00 | 98.02 | 90.00 | -2262.881 eV | 0.31% | 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.