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) | 8.773 | 9.726 | 13.207 | 107.74 | 94.23 | 98.99 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.718 | 9.708 | 13.115 | 108.15 | 93.90 | 99.05 | -710.461 eV | 0.32% | Download CIF |
| MACE-OFF | P-1 (2) | 8.553 | 9.467 | 12.879 | 108.57 | 95.19 | 97.44 | -72727.383 kJ/mol | 1.58% | Download CIF |
| UMA | P-1 (2) | 8.717 | 9.645 | 13.141 | 107.90 | 94.39 | 98.71 | -708.564 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.924 | 9.725 | 12.658 | 103.99 | 96.21 | 98.90 | -710.180 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.234 | 9.340 | 12.008 | 99.50 | 102.82 | 98.28 | -72727.111 kJ/mol | 4.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.477 | 9.513 | 12.087 | 98.90 | 102.72 | 97.94 | -708.225 eV | 4.82% | 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.