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) | 7.576 | 11.765 | 30.984 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.514 | 11.755 | 30.086 | 90.00 | 90.00 | 90.00 | -1966.111 eV | 0.64% | Download CIF |
| MACE-OFF | Pbca (61) | 7.223 | 11.610 | 30.773 | 90.00 | 90.00 | 90.00 | -219728.482 kJ/mol | 1.11% | Download CIF |
| UMA Best | Pbca (61) | 7.576 | 11.768 | 30.991 | 90.00 | 90.00 | 90.00 | -1956.353 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.490 | 11.814 | 29.931 | 90.00 | 90.00 | 90.00 | -1966.102 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.234 | 11.676 | 30.750 | 90.00 | 90.00 | 90.00 | -219728.247 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.566 | 11.879 | 30.713 | 90.00 | 90.00 | 90.00 | -1956.129 eV | 0.33% | 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.