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) | 4.249 | 13.605 | 17.714 | 90.00 | 98.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.345 | 13.159 | 17.884 | 90.00 | 99.04 | 90.00 | -708.063 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 4.164 | 13.488 | 17.253 | 90.00 | 97.26 | 90.00 | -92727.879 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 4.251 | 13.611 | 17.720 | 90.00 | 98.54 | 90.00 | -707.012 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.158 | 13.316 | 18.278 | 90.00 | 99.52 | 90.00 | -707.894 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.086 | 13.265 | 17.654 | 90.00 | 96.70 | 90.00 | -92727.850 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.110 | 13.439 | 18.116 | 90.00 | 97.77 | 90.00 | -706.985 eV | 1.20% | 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.