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 | C2/c (15) | 15.198 | 8.298 | 20.247 | 90.00 | 94.38 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.598 | 7.658 | 19.870 | 90.00 | 96.02 | 90.00 | -1699.563 eV | 2.41% | Download CIF |
| MACE-OFF | C2/c (15) | 14.811 | 8.006 | 20.276 | 90.00 | 94.96 | 90.00 | -214701.847 kJ/mol | 1.09% | Download CIF |
| UMA Best | C2/c (15) | 15.158 | 8.272 | 20.115 | 90.00 | 94.52 | 90.00 | -1686.690 eV | 0.22% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.112 | 7.579 | 19.663 | 90.00 | 100.08 | 90.00 | -1700.855 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.992 | 8.089 | 19.701 | 90.00 | 93.51 | 90.00 | -214701.801 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.190 | 8.345 | 19.806 | 90.00 | 95.50 | 90.00 | -1686.618 eV | 0.57% | 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.