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) | 14.868 | 14.587 | 20.572 | 90.00 | 112.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.599 | 14.444 | 20.311 | 90.00 | 111.95 | 90.00 | -2702.782 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 14.547 | 14.293 | 19.963 | 90.00 | 111.89 | 90.00 | -306384.031 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 14.802 | 14.488 | 20.332 | 90.00 | 111.88 | 90.00 | -2695.250 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.810 | 14.291 | 20.817 | 90.00 | 115.17 | 90.00 | -2702.792 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.742 | 14.137 | 20.411 | 90.00 | 115.05 | 90.00 | -306384.052 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.960 | 14.358 | 20.702 | 90.00 | 115.03 | 90.00 | -2695.223 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.