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/c (14) | 12.816 | 7.143 | 20.584 | 90.00 | 115.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.769 | 6.935 | 19.688 | 90.00 | 117.76 | 90.00 | -1135.053 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 12.689 | 6.865 | 20.482 | 90.00 | 114.68 | 90.00 | -134680.315 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 12.753 | 7.013 | 20.561 | 90.00 | 115.19 | 90.00 | -1131.861 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.761 | 6.934 | 19.705 | 90.00 | 117.76 | 90.00 | -1135.053 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.594 | 6.835 | 20.336 | 90.00 | 113.91 | 90.00 | -134680.393 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.692 | 7.069 | 20.451 | 90.00 | 114.67 | 90.00 | -1131.903 eV | 0.51% | 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.