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 | P1 (1) | 6.564 | 15.654 | 16.701 | 94.62 | 92.57 | 100.75 | - | - | Download CIF |
| MACE | P1 (1) | 6.640 | 15.169 | 16.708 | 94.82 | 92.86 | 100.52 | -1098.506 eV | 0.78% | Download CIF |
| MACE-OFF | P1 (1) | 6.529 | 15.546 | 16.596 | 94.01 | 92.60 | 100.82 | -122882.243 kJ/mol | 0.37% | Download CIF |
| UMA Best | P1 (1) | 6.569 | 15.668 | 16.717 | 94.58 | 92.57 | 100.76 | -1093.391 eV | 0.05% | Download CIF |
| GAFF+MACE | P1 (1) | 6.748 | 15.063 | 16.480 | 92.80 | 94.24 | 100.15 | -1098.582 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.550 | 15.392 | 16.464 | 93.05 | 92.84 | 100.78 | -122882.261 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P1 (1) | 6.624 | 15.579 | 16.664 | 93.04 | 92.87 | 100.53 | -1093.349 eV | 0.46% | 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.