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) | 18.968 | 7.737 | 27.732 | 90.00 | 91.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.159 | 7.780 | 27.680 | 90.00 | 92.39 | 90.00 | -2381.356 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 18.995 | 7.665 | 27.586 | 90.00 | 92.41 | 90.00 | -505239.370 kJ/mol | 0.37% | Download CIF |
| UMA | P21/c (14) | 19.254 | 7.925 | 28.504 | 90.00 | 92.33 | 90.00 | -2369.162 eV | 1.22% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 18.968 | 7.737 | 27.732 | 90.00 | 91.25 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.540 | 7.537 | 26.888 | 90.00 | 92.45 | 90.00 | -505237.311 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.162 | 7.719 | 29.465 | 90.00 | 92.24 | 90.00 | -2367.364 eV | 1.34% | 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.