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) | 5.904 | 20.182 | 16.034 | 90.00 | 96.08 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.904 | 20.182 | 16.034 | 90.00 | 96.08 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.718 | 19.834 | 15.756 | 90.00 | 95.30 | 90.00 | -145540.102 kJ/mol | 1.18% | Download CIF |
| UMA | P21/c (14) | 5.905 | 20.185 | 16.036 | 90.00 | 96.07 | 90.00 | -1272.299 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.904 | 20.182 | 16.034 | 90.00 | 96.08 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.696 | 19.842 | 15.709 | 90.00 | 95.03 | 90.00 | -145540.092 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.814 | 20.126 | 16.049 | 90.00 | 95.79 | 90.00 | -1272.207 eV | 0.34% | 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.