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) | 4.900 | 12.471 | 16.166 | 94.96 | 96.80 | 101.31 | - | - | Download CIF |
| MACE | P-1 (2) | 4.808 | 12.246 | 16.093 | 95.65 | 96.99 | 100.75 | -640.699 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 4.738 | 12.123 | 15.732 | 81.83 | 81.67 | 79.65 | -63564.276 kJ/mol | 6.09% | Download CIF |
| UMA Best | P-1 (2) | 4.848 | 12.416 | 16.159 | 95.50 | 97.25 | 100.82 | -639.451 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.671 | 12.205 | 16.522 | 78.88 | 85.50 | 86.08 | -640.651 eV | 5.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.779 | 12.201 | 15.797 | 99.63 | 98.60 | 96.81 | -63564.153 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.843 | 12.481 | 16.212 | 78.55 | 83.40 | 84.47 | -639.312 eV | 4.57% | 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.