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) | 8.283 | 8.309 | 9.834 | 81.85 | 84.97 | 61.23 | - | - | Download CIF |
| MACE | P-1 (2) | 7.964 | 8.073 | 9.803 | 81.06 | 85.14 | 62.11 | -400.390 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 8.010 | 8.065 | 9.701 | 85.14 | 81.91 | 63.46 | -46770.376 kJ/mol | 2.06% | Download CIF |
| UMA Best | P-1 (2) | 8.213 | 8.286 | 9.789 | 82.39 | 85.34 | 61.23 | -397.726 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.909 | 7.973 | 9.926 | 79.97 | 84.26 | 64.61 | -400.346 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.891 | 7.958 | 9.781 | 81.43 | 86.14 | 66.70 | -46770.339 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.940 | 8.110 | 9.928 | 81.28 | 86.71 | 66.30 | -397.675 eV | 1.93% | 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.