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) | 9.169 | 10.080 | 11.414 | 98.83 | 108.78 | 110.40 | - | - | Download CIF |
| MACE | P-1 (2) | 9.054 | 9.967 | 11.208 | 99.38 | 108.90 | 110.17 | -589.826 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 8.799 | 9.640 | 11.074 | 100.17 | 107.66 | 110.48 | -54363.294 kJ/mol | 2.13% | Download CIF |
| UMA Best | P-1 (2) | 9.138 | 10.030 | 11.351 | 99.08 | 108.53 | 110.46 | -587.438 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.893 | 9.676 | 11.250 | 98.41 | 107.18 | 110.32 | -589.709 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.781 | 9.542 | 11.157 | 98.62 | 106.93 | 110.88 | -54363.279 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.103 | 10.028 | 11.371 | 98.58 | 108.63 | 110.67 | -587.400 eV | 0.33% | 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.