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 | Pnma (62) | 15.014 | 12.196 | 9.369 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 14.425 | 12.159 | 9.604 | 90.00 | 90.00 | 90.00 | -1157.687 eV | 1.12% | Download CIF |
| MACE-OFF | Pnma (62) | 14.619 | 11.958 | 9.412 | 90.00 | 90.00 | 90.00 | -118530.608 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pnma (62) | 14.799 | 12.102 | 9.408 | 90.00 | 90.00 | 90.00 | -1150.854 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.548 | 14.378 | 15.210 | 90.00 | 127.55 | 90.00 | -1158.126 eV | 22.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.185 | 14.762 | 14.701 | 90.00 | 125.89 | 90.00 | -118530.679 kJ/mol | 22.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.247 | 14.954 | 14.809 | 90.00 | 126.03 | 90.00 | -1150.834 eV | 23.18% | 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.