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) | 4.554 | 21.006 | 9.757 | 90.00 | 96.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.519 | 20.476 | 9.722 | 90.00 | 95.25 | 90.00 | -605.290 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 4.406 | 20.761 | 9.631 | 90.00 | 98.29 | 90.00 | -96128.264 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 4.547 | 20.909 | 9.751 | 90.00 | 96.47 | 90.00 | -602.692 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.513 | 20.529 | 9.765 | 90.00 | 94.08 | 90.00 | -605.318 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.443 | 21.070 | 9.470 | 90.00 | 97.02 | 90.00 | -96128.075 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.599 | 21.215 | 9.790 | 90.00 | 95.44 | 90.00 | -602.549 eV | 0.48% | 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.