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 | Pbca (61) | 7.985 | 10.583 | 19.790 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.103 | 10.810 | 18.900 | 90.00 | 90.00 | 90.00 | -1185.624 eV | 1.35% | Download CIF |
| MACE-OFF | Pbca (61) | 7.735 | 10.292 | 19.599 | 90.00 | 90.00 | 90.00 | -132640.547 kJ/mol | 1.14% | Download CIF |
| UMA Best | Pbca (61) | 7.907 | 10.476 | 19.712 | 90.00 | 90.00 | 90.00 | -1177.479 eV | 0.40% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.258 | 10.716 | 18.866 | 90.00 | 90.00 | 90.00 | -1185.614 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.991 | 9.985 | 19.420 | 90.00 | 90.00 | 90.00 | -132640.502 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.237 | 10.153 | 19.620 | 90.00 | 90.00 | 90.00 | -1177.368 eV | 1.35% | 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.