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 (4) | 7.588 | 12.184 | 8.371 | 90.00 | 111.94 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.577 | 11.694 | 8.302 | 90.00 | 113.75 | 90.00 | -457.045 eV | 1.00% | Download CIF |
| MACE-OFF | P21 (4) | 7.443 | 11.909 | 8.368 | 90.00 | 112.16 | 90.00 | -66100.949 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21 (4) | 7.595 | 12.196 | 8.378 | 90.00 | 111.96 | 90.00 | -455.259 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.600 | 11.662 | 8.362 | 90.00 | 114.76 | 90.00 | -457.052 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.418 | 11.958 | 8.444 | 90.00 | 111.62 | 90.00 | -66100.922 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21 (4) | 7.655 | 12.255 | 8.489 | 90.00 | 112.01 | 90.00 | -455.215 eV | 0.49% | 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.