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 (4) | 12.727 | 7.225 | 16.811 | 90.00 | 110.59 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.147 | 7.132 | 16.060 | 90.00 | 111.04 | 90.00 | -967.907 eV | 1.76% | Download CIF |
| MACE-OFF | P21 (4) | 12.323 | 6.981 | 16.106 | 90.00 | 108.12 | 90.00 | -92170.267 kJ/mol | 2.02% | Download CIF |
| UMA Best | P21 (4) | 12.608 | 7.189 | 16.702 | 90.00 | 109.69 | 90.00 | -965.043 eV | 0.43% | Download CIF |
| GAFF+MACE | P21 (4) | 12.149 | 7.144 | 16.052 | 90.00 | 107.33 | 90.00 | -967.462 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.183 | 7.079 | 16.098 | 90.00 | 106.85 | 90.00 | -92170.246 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21 (4) | 12.390 | 7.227 | 16.434 | 90.00 | 107.75 | 90.00 | -964.982 eV | 1.08% | 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.