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) | 12.198 | 7.127 | 17.655 | 90.00 | 109.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.538 | 6.736 | 16.455 | 90.00 | 111.23 | 90.00 | -939.015 eV | 3.15% | Download CIF |
| MACE-OFF | P21/c (14) | 11.496 | 6.875 | 17.164 | 90.00 | 109.04 | 90.00 | -108029.071 kJ/mol | 2.02% | Download CIF |
| UMA | P21/c (14) | 11.968 | 7.046 | 17.321 | 90.00 | 109.23 | 90.00 | -933.082 eV | 0.83% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.605 | 6.766 | 16.430 | 90.00 | 111.99 | 90.00 | -939.009 eV | 3.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.267 | 7.020 | 16.936 | 90.00 | 114.70 | 90.00 | -108028.676 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.036 | 7.065 | 17.295 | 90.00 | 109.50 | 90.00 | -933.001 eV | 0.74% | 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.