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/c (15) | 42.491 | 4.656 | 14.296 | 90.00 | 102.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 42.474 | 4.705 | 13.710 | 90.00 | 103.18 | 90.00 | -1832.779 eV | 0.94% | Download CIF |
| MACE-OFF Best | C2/c (15) | 42.495 | 4.657 | 14.304 | 90.00 | 102.33 | 90.00 | -283428.930 kJ/mol | 0.01% | Download CIF |
| UMA | C2/c (15) | 42.709 | 4.716 | 14.437 | 90.00 | 102.50 | 90.00 | -1827.869 eV | 0.48% | Download CIF |
| GAFF+MACE | C2/c (15) | 42.631 | 4.625 | 14.071 | 90.00 | 103.64 | 90.00 | -1831.916 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 42.530 | 4.634 | 14.466 | 90.00 | 103.23 | 90.00 | -283428.697 kJ/mol | 0.38% | Download CIF |
| GAFF+UMA | C2/c (15) | 42.986 | 4.681 | 14.491 | 90.00 | 103.56 | 90.00 | -1827.811 eV | 0.62% | 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.