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) | 7.267 | 29.257 | 11.886 | 90.00 | 103.30 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.824 | 29.617 | 11.788 | 90.00 | 105.18 | 90.00 | -1617.768 eV | 1.53% | Download CIF |
| MACE-OFF | P21 (4) | 7.198 | 28.484 | 11.728 | 90.00 | 102.93 | 90.00 | -186258.855 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 7.192 | 29.172 | 11.886 | 90.00 | 103.17 | 90.00 | -1608.837 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 6.902 | 29.097 | 11.788 | 90.00 | 105.08 | 90.00 | -1617.840 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.174 | 27.462 | 12.020 | 90.00 | 103.38 | 90.00 | -186258.820 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 7.182 | 28.172 | 12.132 | 90.00 | 103.35 | 90.00 | -1608.540 eV | 1.16% | 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.