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 | Pc (7) | 6.975 | 3.876 | 24.847 | 90.00 | 105.07 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.035 | 3.715 | 24.665 | 90.00 | 105.58 | 90.00 | -445.028 eV | 1.01% | Download CIF |
| MACE-OFF | Pc (7) | 6.879 | 3.831 | 24.533 | 90.00 | 105.00 | 90.00 | -57903.385 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pc (7) | 6.982 | 3.877 | 24.880 | 90.00 | 105.04 | 90.00 | -442.523 eV | 0.04% | Download CIF |
| GAFF+MACE | Pc (7) | 7.095 | 3.659 | 24.503 | 90.00 | 105.39 | 90.00 | -445.016 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 6.889 | 3.788 | 24.132 | 90.00 | 104.35 | 90.00 | -57903.372 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pc (7) | 6.995 | 3.806 | 24.678 | 90.00 | 105.25 | 90.00 | -442.505 eV | 0.48% | 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.