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) | 3.703 | 17.464 | 11.695 | 90.00 | 92.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.696 | 17.439 | 11.666 | 90.00 | 92.32 | 90.00 | -515.993 eV | 0.10% | Download CIF |
| MACE-OFF | P21/c (14) | 3.698 | 16.897 | 11.370 | 90.00 | 90.54 | 90.00 | -74147.443 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 3.705 | 17.476 | 11.704 | 90.00 | 92.18 | 90.00 | -514.367 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.515 | 17.120 | 12.158 | 90.00 | 100.81 | 90.00 | -515.989 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.793 | 17.314 | 10.878 | 90.00 | 91.87 | 90.00 | -74147.433 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.768 | 17.754 | 11.518 | 90.00 | 92.90 | 90.00 | -514.287 eV | 0.89% | 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.