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) | 9.715 | 7.632 | 13.261 | 90.00 | 96.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.709 | 7.848 | 12.612 | 90.00 | 92.53 | 90.00 | -642.531 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 9.644 | 7.510 | 12.972 | 90.00 | 96.97 | 90.00 | -76367.151 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 9.641 | 7.707 | 13.224 | 90.00 | 95.79 | 90.00 | -640.576 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.067 | 8.260 | 13.025 | 90.00 | 101.62 | 90.00 | -642.163 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.349 | 7.507 | 13.115 | 90.00 | 98.76 | 90.00 | -76367.129 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.386 | 7.821 | 13.219 | 90.00 | 99.67 | 90.00 | -640.383 eV | 1.31% | 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.