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) | 6.601 | 18.530 | 8.217 | 90.00 | 121.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.338 | 18.025 | 8.105 | 90.00 | 120.50 | 90.00 | -597.573 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 6.413 | 18.222 | 7.961 | 90.00 | 120.76 | 90.00 | -62276.633 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 6.586 | 18.475 | 8.189 | 90.00 | 121.42 | 90.00 | -596.960 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.314 | 18.520 | 7.894 | 90.00 | 120.45 | 90.00 | -597.429 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.409 | 18.960 | 7.766 | 90.00 | 121.86 | 90.00 | -62276.417 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.573 | 19.223 | 7.902 | 90.00 | 122.58 | 90.00 | -596.824 eV | 1.45% | 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.