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) | 8.016 | 7.516 | 34.188 | 90.00 | 92.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.924 | 7.353 | 33.505 | 90.00 | 92.52 | 90.00 | -1400.651 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 7.798 | 7.344 | 33.198 | 90.00 | 92.30 | 90.00 | -158100.743 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 8.017 | 7.517 | 34.198 | 90.00 | 92.39 | 90.00 | -1389.081 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.871 | 7.343 | 33.608 | 90.00 | 92.10 | 90.00 | -1400.678 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.763 | 7.324 | 33.267 | 90.00 | 91.95 | 90.00 | -158100.746 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.938 | 7.441 | 34.297 | 90.00 | 92.26 | 90.00 | -1389.096 eV | 0.39% | 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.