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) | 4.953 | 18.315 | 10.063 | 90.00 | 100.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.083 | 18.232 | 10.249 | 90.00 | 101.29 | 90.00 | -553.071 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 5.034 | 17.723 | 9.821 | 90.00 | 98.29 | 90.00 | -101340.821 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 4.993 | 18.482 | 10.090 | 90.00 | 100.64 | 90.00 | -554.017 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.199 | 17.547 | 10.416 | 90.00 | 101.90 | 90.00 | -553.091 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.406 | 19.496 | 9.889 | 90.00 | 90.71 | 90.00 | -101340.725 kJ/mol | 4.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.919 | 18.876 | 10.015 | 90.00 | 97.17 | 90.00 | -553.975 eV | 1.03% | 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.