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) | 9.589 | 14.586 | 11.034 | 90.00 | 116.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.147 | 12.801 | 11.098 | 90.00 | 115.09 | 90.00 | -902.451 eV | 3.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.264 | 14.327 | 10.707 | 90.00 | 114.89 | 90.00 | -99820.282 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 9.549 | 14.513 | 10.988 | 90.00 | 116.04 | 90.00 | -895.222 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.771 | 14.224 | 11.282 | 90.00 | 117.94 | 90.00 | -902.333 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.111 | 13.981 | 10.925 | 90.00 | 113.77 | 90.00 | -99820.306 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.422 | 14.430 | 11.025 | 90.00 | 116.53 | 90.00 | -895.175 eV | 0.53% | 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.