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) | 8.576 | 5.161 | 37.856 | 90.00 | 90.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.377 | 5.215 | 36.884 | 90.00 | 96.12 | 90.00 | -1156.204 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 8.446 | 5.105 | 37.800 | 90.00 | 92.08 | 90.00 | -120854.862 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 8.577 | 5.162 | 37.877 | 90.00 | 90.36 | 90.00 | -1152.545 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.633 | 5.047 | 37.132 | 90.00 | 93.87 | 90.00 | -1156.026 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.861 | 5.000 | 37.311 | 90.00 | 90.51 | 90.00 | -120855.094 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.739 | 5.045 | 37.796 | 90.00 | 90.35 | 90.00 | -1152.284 eV | 0.72% | 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.