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) | 6.533 | 16.535 | 9.604 | 90.00 | 99.40 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.553 | 16.153 | 9.111 | 90.00 | 100.89 | 90.00 | -636.993 eV | 1.43% | Download CIF |
| MACE-OFF | P21 (4) | 6.481 | 16.351 | 9.243 | 90.00 | 100.82 | 90.00 | -74774.971 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 6.538 | 16.544 | 9.613 | 90.00 | 99.46 | 90.00 | -634.665 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.545 | 15.464 | 9.686 | 90.00 | 105.41 | 90.00 | -636.806 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.436 | 15.685 | 9.733 | 90.00 | 104.85 | 90.00 | -74774.881 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21 (4) | 6.468 | 16.227 | 9.645 | 90.00 | 100.63 | 90.00 | -634.647 eV | 0.66% | 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.