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) | 9.780 | 26.940 | 12.820 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.231 | 26.433 | 12.191 | 90.00 | 90.00 | 90.00 | -1981.823 eV | 2.07% | Download CIF |
| MACE-OFF | Pbca (61) | 9.580 | 26.679 | 12.457 | 90.00 | 90.00 | 90.00 | -368486.275 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pbca (61) | 9.782 | 26.946 | 12.823 | 90.00 | 90.00 | 90.00 | -1970.397 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.358 | 24.246 | 11.864 | 90.00 | 90.00 | 90.00 | -1983.402 eV | 3.90% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.746 | 26.236 | 12.165 | 90.00 | 90.00 | 90.00 | -368486.567 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.910 | 27.057 | 12.645 | 90.00 | 90.00 | 90.00 | -1970.055 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.