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 | C2 (5) | 21.567 | 11.412 | 12.916 | 90.00 | 118.44 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 21.292 | 11.421 | 12.484 | 90.00 | 117.64 | 90.00 | -1907.606 eV | 0.86% | Download CIF |
| MACE-OFF | C2 (5) | 20.723 | 11.189 | 12.808 | 90.00 | 119.49 | 90.00 | -195273.963 kJ/mol | 1.21% | Download CIF |
| UMA Best | C2 (5) | 21.351 | 11.413 | 12.907 | 90.00 | 118.68 | 90.00 | -1899.480 eV | 0.20% | Download CIF |
| GAFF+MACE | C2 (5) | 22.250 | 11.197 | 12.334 | 90.00 | 118.84 | 90.00 | -1907.508 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 21.791 | 10.913 | 12.710 | 90.00 | 119.92 | 90.00 | -195273.644 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | C2 (5) | 22.398 | 11.032 | 12.762 | 90.00 | 119.02 | 90.00 | -1899.319 eV | 1.45% | 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.