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) | 9.242 | 13.061 | 17.192 | 90.00 | 100.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.109 | 12.899 | 17.047 | 90.00 | 100.98 | 90.00 | -1324.442 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 9.049 | 12.692 | 16.700 | 90.00 | 100.16 | 90.00 | -137409.066 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 9.246 | 13.067 | 17.192 | 90.00 | 100.52 | 90.00 | -1320.513 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.206 | 12.768 | 16.980 | 90.00 | 102.91 | 90.00 | -1324.469 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.089 | 12.667 | 16.656 | 90.00 | 99.74 | 90.00 | -137409.080 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.262 | 12.900 | 16.933 | 90.00 | 100.75 | 90.00 | -1320.453 eV | 0.51% | 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.