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 | Cc (9) | 8.577 | 17.453 | 8.189 | 90.00 | 121.58 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 8.747 | 17.500 | 8.039 | 90.00 | 122.79 | 90.00 | -717.843 eV | 0.79% | Download CIF |
| MACE-OFF | Fdd2 (43) | 8.248 | 15.220 | 14.982 | 90.00 | 90.00 | 90.00 | -152459.923 kJ/mol | 19.52% | Download CIF |
| UMA Best | Cc (9) | 8.578 | 17.457 | 8.191 | 90.00 | 121.58 | 90.00 | -714.231 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 8.052 | 18.785 | 7.719 | 90.00 | 119.45 | 90.00 | -718.012 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 8.421 | 17.097 | 8.066 | 90.00 | 121.42 | 90.00 | -77024.831 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Cc (9) | 8.592 | 17.503 | 8.195 | 90.00 | 121.60 | 90.00 | -714.219 eV | 0.09% | 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.