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) | 10.589 | 8.946 | 10.647 | 90.00 | 111.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.296 | 8.266 | 10.784 | 90.00 | 106.90 | 90.00 | -588.157 eV | 2.37% | Download CIF |
| MACE-OFF | P21 (4) | 10.374 | 8.765 | 10.501 | 90.00 | 110.89 | 90.00 | -104406.917 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21 (4) | 10.589 | 8.968 | 10.666 | 90.00 | 111.61 | 90.00 | -585.172 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 10.421 | 8.677 | 10.555 | 90.00 | 110.64 | 90.00 | -587.946 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.327 | 8.866 | 10.450 | 90.00 | 110.70 | 90.00 | -104406.847 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21 (4) | 10.424 | 9.121 | 10.557 | 90.00 | 111.00 | 90.00 | -585.119 eV | 0.78% | 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.