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) | 9.054 | 6.462 | 10.272 | 90.00 | 99.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.624 | 6.026 | 10.421 | 90.00 | 100.93 | 90.00 | -404.988 eV | 2.33% | Download CIF |
| MACE-OFF | P21 (4) | 8.596 | 6.288 | 10.136 | 90.00 | 95.68 | 90.00 | -45703.099 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21 (4) | 9.058 | 6.468 | 10.285 | 90.00 | 99.03 | 90.00 | -403.732 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 8.576 | 6.116 | 10.161 | 90.00 | 91.37 | 90.00 | -404.721 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.595 | 6.359 | 9.933 | 90.00 | 95.56 | 90.00 | -45703.052 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21 (4) | 8.884 | 6.471 | 10.074 | 90.00 | 96.80 | 90.00 | -403.687 eV | 0.87% | 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.