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) | 4.807 | 10.633 | 16.150 | 80.72 | 83.14 | 87.22 | - | - | Download CIF |
| MACE | P-1 (2) | 4.656 | 10.776 | 15.817 | 98.22 | 92.02 | 90.80 | -560.857 eV | 3.86% | Download CIF |
| MACE-OFF | P-1 (2) | 4.699 | 10.453 | 15.576 | 79.20 | 86.82 | 86.57 | -66276.916 kJ/mol | 1.79% | Download CIF |
| UMA Best | P-1 (2) | 4.789 | 10.653 | 16.162 | 80.64 | 83.42 | 87.12 | -559.059 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.630 | 10.748 | 15.467 | 83.59 | 89.32 | 84.71 | -560.877 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.626 | 10.501 | 15.574 | 82.25 | 87.84 | 86.47 | -66276.835 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.699 | 10.609 | 16.174 | 86.61 | 83.25 | 84.96 | -558.788 eV | 1.20% | 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.