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) | 9.634 | 33.216 | 13.676 | 90.00 | 134.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.452 | 33.961 | 13.127 | 90.00 | 133.35 | 90.00 | -2248.814 eV | 1.47% | Download CIF |
| MACE-OFF | P21/c (14) | 9.388 | 32.995 | 13.401 | 90.00 | 133.35 | 90.00 | -231394.195 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 9.682 | 33.459 | 13.720 | 90.00 | 134.45 | 90.00 | -2245.372 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.430 | 34.220 | 13.068 | 90.00 | 133.28 | 90.00 | -2248.702 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.414 | 33.540 | 13.417 | 90.00 | 134.27 | 90.00 | -231393.599 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.692 | 33.768 | 13.497 | 90.00 | 133.71 | 90.00 | -2244.839 eV | 0.67% | 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.