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 | P212121 (19) | 5.272 | 6.465 | 19.918 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.149 | 6.452 | 19.225 | 90.00 | 90.00 | 90.00 | -412.294 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 5.467 | 6.392 | 18.813 | 90.00 | 90.00 | 90.00 | -71594.091 kJ/mol | 1.73% | Download CIF |
| UMA Best | P212121 (19) | 5.274 | 6.469 | 19.930 | 90.00 | 90.00 | 90.00 | -411.664 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.026 | 6.576 | 19.218 | 90.00 | 90.00 | 90.00 | -412.305 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.254 | 6.417 | 19.250 | 90.00 | 90.00 | 90.00 | -71594.142 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.934 | 6.722 | 20.032 | 90.00 | 90.00 | 90.00 | -411.676 eV | 1.83% | 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.