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) | 6.947 | 7.622 | 7.969 | 117.89 | 93.96 | 101.91 | - | - | Download CIF |
| MACE | P-1 (2) | 7.093 | 7.211 | 7.345 | 112.42 | 98.21 | 95.48 | -230.929 eV | 4.05% | Download CIF |
| MACE-OFF | P-1 (2) | 6.211 | 7.348 | 7.540 | 61.30 | 75.07 | 82.15 | -36108.409 kJ/mol | 12.08% | Download CIF |
| UMA Best | P-1 (2) | 6.961 | 7.608 | 7.967 | 118.23 | 93.85 | 101.95 | -229.858 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.191 | 7.437 | 7.604 | 115.82 | 96.05 | 100.78 | -230.848 eV | 2.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.203 | 7.360 | 7.547 | 61.19 | 75.06 | 82.19 | -36108.407 kJ/mol | 12.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.884 | 7.581 | 8.051 | 61.91 | 76.19 | 77.02 | -229.844 eV | 9.55% | 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.