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) | 7.701 | 7.608 | 38.271 | 90.00 | 93.03 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.703 | 7.608 | 38.241 | 90.00 | 93.05 | 90.00 | -1555.573 eV | 0.02% | Download CIF |
| MACE-OFF | P21 (4) | 7.574 | 7.540 | 37.635 | 90.00 | 93.21 | 90.00 | -164371.351 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21 (4) | 7.703 | 7.610 | 38.284 | 90.00 | 93.03 | 90.00 | -1550.495 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.833 | 7.569 | 37.843 | 90.00 | 93.50 | 90.00 | -1555.588 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.659 | 7.513 | 37.362 | 90.00 | 92.67 | 90.00 | -164371.332 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21 (4) | 7.819 | 7.590 | 37.837 | 90.00 | 92.31 | 90.00 | -1550.405 eV | 0.55% | 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.