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 | P21 (4) | 6.847 | 4.827 | 21.414 | 90.00 | 96.70 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.885 | 4.731 | 21.106 | 90.00 | 98.10 | 90.00 | -467.379 eV | 0.79% | Download CIF |
| MACE-OFF | P21 (4) | 6.865 | 4.807 | 20.470 | 90.00 | 94.95 | 90.00 | -56883.963 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 6.853 | 4.829 | 21.431 | 90.00 | 96.63 | 90.00 | -466.442 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.953 | 4.705 | 21.312 | 90.00 | 98.83 | 90.00 | -467.349 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.905 | 4.811 | 20.426 | 90.00 | 95.44 | 90.00 | -56883.958 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 6.973 | 4.821 | 20.901 | 90.00 | 96.86 | 90.00 | -466.421 eV | 0.74% | 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.