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 | Pa-3 (205) | 10.358 | 10.358 | 10.358 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pa-3 (205) | 10.288 | 10.288 | 10.288 | 90.00 | 90.00 | 90.00 | -552.539 eV | 0.34% | Download CIF |
| MACE-OFF | Pa-3 (205) | 10.101 | 10.101 | 10.101 | 90.00 | 90.00 | 90.00 | -142462.443 kJ/mol | 1.24% | Download CIF |
| UMA | Pa-3 (205) | 10.547 | 10.547 | 10.547 | 90.00 | 90.00 | 90.00 | -556.699 eV | 0.91% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.258 | 10.258 | 10.258 | 90.00 | 90.00 | 90.00 | -552.506 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.193 | 10.193 | 10.193 | 90.00 | 90.00 | 90.00 | -142462.597 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.501 | 10.501 | 10.501 | 90.00 | 90.00 | 90.00 | -556.197 eV | 0.69% | 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.