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) | 8.515 | 8.983 | 10.731 | 90.00 | 96.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.555 | 9.037 | 10.760 | 90.00 | 98.46 | 90.00 | -589.684 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 8.654 | 8.857 | 10.519 | 90.00 | 97.52 | 90.00 | -97878.301 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 8.523 | 8.985 | 10.739 | 90.00 | 97.03 | 90.00 | -587.749 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.067 | 8.914 | 11.127 | 90.00 | 98.23 | 90.00 | -589.001 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.389 | 8.400 | 12.959 | 90.00 | 97.41 | 90.00 | -97876.624 kJ/mol | 4.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.806 | 8.804 | 11.817 | 90.00 | 96.30 | 90.00 | -585.246 eV | 2.65% | 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.