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) | 11.680 | 12.234 | 18.396 | 90.00 | 93.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.444 | 12.403 | 17.752 | 90.00 | 94.07 | 90.00 | -1729.653 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 11.478 | 11.945 | 18.084 | 90.00 | 94.01 | 90.00 | -188758.158 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 11.683 | 12.235 | 18.400 | 90.00 | 93.85 | 90.00 | -1728.632 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.622 | 13.001 | 16.687 | 90.00 | 94.81 | 90.00 | -1730.027 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.628 | 12.258 | 17.556 | 90.00 | 94.78 | 90.00 | -188758.043 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.735 | 12.387 | 17.686 | 90.00 | 94.43 | 90.00 | -1728.541 eV | 0.98% | 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.