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 | Fdd2 (43) | 9.851 | 56.994 | 9.211 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 9.699 | 56.204 | 9.210 | 90.00 | 90.00 | 90.00 | -3530.090 eV | 0.49% | Download CIF |
| MACE-OFF | Fdd2 (43) | 9.431 | 57.019 | 9.158 | 90.00 | 90.00 | 90.00 | -405731.197 kJ/mol | 0.81% | Download CIF |
| UMA | Fdd2 (43) | 9.717 | 57.231 | 9.128 | 90.00 | 90.00 | 90.00 | -3510.991 eV | 0.45% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 9.663 | 55.974 | 9.228 | 90.00 | 90.00 | 90.00 | -3530.069 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 9.406 | 56.259 | 9.143 | 90.00 | 90.00 | 90.00 | -405731.819 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA Best | Fdd2 (43) | 9.706 | 56.600 | 9.169 | 90.00 | 90.00 | 90.00 | -3511.103 eV | 0.44% | 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.