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) | 5.478 | 5.227 | 12.296 | 90.00 | 99.28 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.473 | 5.400 | 12.318 | 90.00 | 98.90 | 90.00 | -231.235 eV | 0.63% | Download CIF |
| MACE-OFF | P21 (4) | 5.453 | 5.165 | 12.186 | 90.00 | 100.65 | 90.00 | -39021.254 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21 (4) | 5.494 | 5.255 | 12.366 | 90.00 | 99.25 | 90.00 | -229.754 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 5.338 | 5.496 | 12.468 | 90.00 | 98.99 | 90.00 | -231.239 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.115 | 5.037 | 13.183 | 90.00 | 99.90 | 90.00 | -39021.234 kJ/mol | 2.97% | Download CIF |
| GAFF+UMA | P21 (4) | 5.186 | 5.250 | 13.155 | 90.00 | 100.90 | 90.00 | -229.733 eV | 2.28% | 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.