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) | 7.008 | 13.515 | 19.467 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.230 | 13.839 | 19.630 | 90.00 | 90.00 | 90.00 | -1266.975 eV | 1.07% | Download CIF |
| MACE-OFF | Pbca (61) | 6.968 | 13.450 | 19.464 | 90.00 | 90.00 | 90.00 | -148139.224 kJ/mol | 0.18% | Download CIF |
| UMA Best | Pbca (61) | 7.004 | 13.502 | 19.479 | 90.00 | 90.00 | 90.00 | -1260.548 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.178 | 13.243 | 19.885 | 90.00 | 90.00 | 90.00 | -1266.453 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.999 | 13.007 | 19.744 | 90.00 | 90.00 | 90.00 | -148139.049 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.001 | 13.213 | 19.853 | 90.00 | 90.00 | 90.00 | -1259.910 eV | 0.72% | 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.