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) | 9.044 | 22.498 | 9.484 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.130 | 22.953 | 9.485 | 90.00 | 90.00 | 90.00 | -1280.774 eV | 0.50% | Download CIF |
| MACE-OFF | Pbca (61) | 9.094 | 22.362 | 9.717 | 90.00 | 90.00 | 90.00 | -234873.895 kJ/mol | 0.60% | Download CIF |
| UMA | Pbca (61) | 9.254 | 23.049 | 9.697 | 90.00 | 90.00 | 90.00 | -1276.838 eV | 1.17% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.139 | 22.943 | 9.495 | 90.00 | 90.00 | 90.00 | -1280.538 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.283 | 22.744 | 9.524 | 90.00 | 90.00 | 90.00 | -234873.359 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.202 | 23.540 | 9.614 | 90.00 | 90.00 | 90.00 | -1276.833 eV | 1.29% | 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.