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) | 16.289 | 5.772 | 22.673 | 90.00 | 133.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.096 | 5.720 | 22.425 | 90.00 | 133.84 | 90.00 | -1034.036 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 16.036 | 5.633 | 22.218 | 90.00 | 133.73 | 90.00 | -112263.645 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 16.205 | 5.752 | 22.662 | 90.00 | 133.85 | 90.00 | -1029.984 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.639 | 5.855 | 22.093 | 90.00 | 132.44 | 90.00 | -1034.051 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.921 | 5.657 | 22.099 | 90.00 | 133.40 | 90.00 | -112263.647 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.964 | 5.802 | 22.588 | 90.00 | 132.65 | 90.00 | -1029.874 eV | 0.54% | 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.