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) | 7.968 | 10.764 | 12.274 | 100.44 | 104.52 | 103.37 | - | - | Download CIF |
| MACE | P-1 (2) | 8.145 | 10.332 | 12.144 | 99.50 | 106.98 | 102.05 | -651.015 eV | 1.65% | Download CIF |
| MACE-OFF | P-1 (2) | 7.804 | 10.508 | 12.108 | 100.71 | 104.07 | 102.85 | -73906.098 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 7.966 | 10.764 | 12.284 | 100.45 | 104.45 | 103.38 | -647.701 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.263 | 10.054 | 12.189 | 98.42 | 108.94 | 101.17 | -651.033 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.792 | 10.366 | 12.120 | 100.61 | 105.20 | 101.96 | -73906.121 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.987 | 10.730 | 12.330 | 100.78 | 105.46 | 103.15 | -647.705 eV | 0.31% | 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.