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 | P-1 (2) | 8.332 | 9.758 | 13.476 | 97.58 | 100.30 | 112.98 | - | - | Download CIF |
| MACE | P-1 (2) | 8.409 | 9.542 | 13.676 | 98.00 | 99.64 | 114.29 | -646.476 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 8.215 | 9.570 | 12.994 | 96.99 | 98.57 | 113.51 | -76582.150 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 8.325 | 9.756 | 13.462 | 97.61 | 100.08 | 112.91 | -644.730 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.530 | 9.465 | 13.702 | 98.41 | 99.90 | 114.92 | -646.484 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.217 | 9.848 | 11.481 | 95.73 | 99.09 | 116.92 | -76582.231 kJ/mol | 5.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.219 | 10.154 | 11.978 | 76.59 | 80.43 | 63.22 | -644.643 eV | 12.69% | 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.