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) | 17.159 | 3.856 | 22.307 | 90.00 | 103.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.895 | 3.881 | 22.999 | 90.00 | 105.17 | 90.00 | -1016.136 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 16.867 | 3.770 | 22.003 | 90.00 | 103.78 | 90.00 | -117610.130 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 17.210 | 3.871 | 22.373 | 90.00 | 103.77 | 90.00 | -1015.514 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.964 | 3.847 | 23.060 | 90.00 | 104.86 | 90.00 | -1016.139 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.975 | 3.812 | 21.637 | 90.00 | 103.81 | 90.00 | -117609.985 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.247 | 3.972 | 21.874 | 90.00 | 104.53 | 90.00 | -1015.324 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.