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) | 12.380 | 8.361 | 26.698 | 90.00 | 100.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.401 | 8.327 | 25.695 | 90.00 | 100.21 | 90.00 | -1838.956 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 12.329 | 8.264 | 26.448 | 90.00 | 100.04 | 90.00 | -229310.547 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 12.384 | 8.362 | 26.705 | 90.00 | 100.04 | 90.00 | -1834.864 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.998 | 8.359 | 26.312 | 90.00 | 98.27 | 90.00 | -1838.459 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.037 | 8.403 | 26.190 | 90.00 | 95.61 | 90.00 | -229310.367 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.091 | 8.583 | 26.446 | 90.00 | 96.15 | 90.00 | -1834.501 eV | 1.35% | 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.