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) | 11.113 | 5.787 | 16.225 | 90.00 | 103.65 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.113 | 5.787 | 16.225 | 90.00 | 103.65 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.179 | 5.451 | 15.936 | 90.00 | 101.78 | 90.00 | -78794.609 kJ/mol | 1.54% | Download CIF |
| UMA | P21/c (14) | 11.207 | 5.819 | 16.185 | 90.00 | 103.34 | 90.00 | -681.337 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.113 | 5.787 | 16.225 | 90.00 | 103.65 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.179 | 6.427 | 17.914 | 90.00 | 106.85 | 90.00 | -78793.845 kJ/mol | 6.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.683 | 6.338 | 17.158 | 90.00 | 108.17 | 90.00 | -680.820 eV | 3.61% | 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.