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 | Cc (9) | 6.845 | 33.834 | 6.426 | 90.00 | 118.29 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 7.287 | 33.331 | 6.372 | 90.00 | 118.45 | 90.00 | -916.790 eV | 1.48% | Download CIF |
| MACE-OFF | Cc (9) | 6.886 | 33.720 | 6.362 | 90.00 | 118.17 | 90.00 | -119530.537 kJ/mol | 0.34% | Download CIF |
| UMA Best | Cc (9) | 6.861 | 33.956 | 6.428 | 90.00 | 118.34 | 90.00 | -916.113 eV | 0.11% | Download CIF |
| GAFF+MACE | Cc (9) | 7.477 | 32.922 | 6.277 | 90.00 | 117.64 | 90.00 | -916.620 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 7.259 | 32.857 | 6.264 | 90.00 | 117.50 | 90.00 | -119530.479 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | Cc (9) | 7.391 | 33.039 | 6.394 | 90.00 | 118.50 | 90.00 | -915.760 eV | 1.82% | 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.