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 | P-1 (2) | 10.090 | 11.277 | 20.496 | 88.91 | 89.19 | 75.48 | - | - | Download CIF |
| MACE | P-1 (2) | 10.005 | 11.207 | 20.470 | 89.19 | 89.29 | 76.35 | -1504.448 eV | 0.38% | Download CIF |
| MACE-OFF | P-1 (2) | 9.894 | 11.038 | 20.229 | 88.99 | 88.99 | 75.32 | -140906.978 kJ/mol | 0.94% | Download CIF |
| UMA Best | P-1 (2) | 10.092 | 11.279 | 20.502 | 88.91 | 89.19 | 75.48 | -1498.229 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.219 | 10.911 | 20.427 | 90.96 | 90.14 | 101.64 | -1504.237 eV | 3.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.219 | 10.771 | 20.146 | 88.51 | 89.60 | 77.03 | -140906.702 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.337 | 10.897 | 20.393 | 88.02 | 89.44 | 77.33 | -1498.081 eV | 1.33% | 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.