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 | P-1 (2) | 6.862 | 7.153 | 17.564 | 80.62 | 80.24 | 83.08 | - | - | Download CIF |
| MACE | P-1 (2) | 6.754 | 6.974 | 17.442 | 80.14 | 80.21 | 82.93 | -525.646 eV | 0.86% | Download CIF |
| MACE-OFF | P-1 (2) | 6.602 | 7.231 | 16.727 | 81.18 | 78.69 | 78.09 | -58217.852 kJ/mol | 2.26% | Download CIF |
| UMA Best | P-1 (2) | 6.839 | 7.198 | 17.626 | 80.86 | 80.21 | 82.71 | -523.334 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.760 | 7.343 | 15.799 | 91.73 | 96.46 | 100.56 | -525.844 eV | 6.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.681 | 7.476 | 15.890 | 91.82 | 99.06 | 103.52 | -58217.866 kJ/mol | 7.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.794 | 7.108 | 17.478 | 81.20 | 79.16 | 82.13 | -523.348 eV | 0.59% | 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.