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) | 11.476 | 26.853 | 12.891 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 11.476 | 26.853 | 12.891 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 10.880 | 26.418 | 12.945 | 90.00 | 90.00 | 90.00 | -480875.685 kJ/mol | 1.20% | Download CIF |
| UMA | Pbca (61) | 11.503 | 26.935 | 12.970 | 90.00 | 90.00 | 90.00 | -2350.305 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.476 | 26.853 | 12.891 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.970 | 26.487 | 12.874 | 90.00 | 90.00 | 90.00 | -480876.074 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.440 | 26.905 | 13.034 | 90.00 | 90.00 | 90.00 | -2350.148 eV | 0.27% | 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.