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) | 7.474 | 7.612 | 9.658 | 92.71 | 92.25 | 104.11 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.474 | 7.612 | 9.658 | 92.71 | 92.25 | 104.11 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.599 | 7.691 | 9.456 | 89.80 | 89.03 | 73.39 | -56446.266 kJ/mol | 4.21% | Download CIF |
| UMA | P-1 (2) | 7.523 | 7.658 | 9.717 | 92.69 | 92.24 | 104.14 | -326.119 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.474 | 7.612 | 9.658 | 92.71 | 92.25 | 104.11 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.477 | 7.718 | 9.569 | 90.83 | 90.73 | 105.63 | -56446.243 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.402 | 7.781 | 9.888 | 93.03 | 91.82 | 103.42 | -326.095 eV | 1.06% | 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.