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) | 10.300 | 23.235 | 20.091 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.113 | 22.185 | 19.830 | 90.00 | 90.00 | 90.00 | -3078.065 eV | 1.27% | Download CIF |
| MACE-OFF | Pbca (61) | 10.084 | 23.082 | 19.811 | 90.00 | 90.00 | 90.00 | -337652.633 kJ/mol | 0.69% | Download CIF |
| UMA Best | Pbca (61) | 10.218 | 23.250 | 20.060 | 90.00 | 90.00 | 90.00 | -3067.505 eV | 0.17% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.305 | 22.429 | 19.742 | 90.00 | 90.00 | 90.00 | -3077.770 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.251 | 22.519 | 19.576 | 90.00 | 90.00 | 90.00 | -337652.267 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.305 | 22.719 | 19.915 | 90.00 | 90.00 | 90.00 | -3067.461 eV | 0.52% | 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.