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) | 7.231 | 6.373 | 15.177 | 90.00 | 90.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.150 | 6.270 | 14.902 | 90.00 | 90.46 | 90.00 | -457.380 eV | 0.80% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.159 | 6.321 | 15.116 | 90.00 | 90.78 | 90.00 | -43772.503 kJ/mol | 0.39% | Download CIF |
| UMA | P21/c (14) | 7.197 | 6.363 | 14.721 | 90.00 | 90.21 | 90.00 | -455.158 eV | 0.67% | Download CIF |
| GAFF+MACE | P21 (4) | 7.259 | 6.229 | 14.614 | 90.00 | 90.26 | 90.00 | -457.350 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.005 | 6.242 | 13.629 | 90.00 | 100.59 | 90.00 | -43772.409 kJ/mol | 4.72% | Download CIF |
| GAFF+UMA | P21 (4) | 7.642 | 6.332 | 13.983 | 90.00 | 95.17 | 90.00 | -455.140 eV | 2.76% | 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.