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) | 5.390 | 20.088 | 8.325 | 90.00 | 116.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.427 | 18.959 | 8.140 | 90.00 | 118.91 | 90.00 | -522.216 eV | 1.63% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.381 | 19.804 | 8.308 | 90.00 | 117.27 | 90.00 | -76020.979 kJ/mol | 0.35% | Download CIF |
| UMA | P21/c (14) | 5.440 | 20.600 | 8.434 | 90.00 | 117.51 | 90.00 | -521.198 eV | 0.88% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.452 | 19.537 | 8.263 | 90.00 | 120.00 | 90.00 | -521.750 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.441 | 19.490 | 7.788 | 90.00 | 112.02 | 90.00 | -76020.646 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.575 | 20.504 | 8.167 | 90.00 | 115.10 | 90.00 | -520.531 eV | 1.38% | 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.