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) | 10.061 | 11.381 | 15.546 | 90.00 | 108.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.774 | 11.009 | 15.546 | 90.00 | 107.90 | 90.00 | -1176.973 eV | 1.10% | Download CIF |
| MACE-OFF | P21 (4) | 9.975 | 11.154 | 15.243 | 90.00 | 108.19 | 90.00 | -102045.522 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21 (4) | 10.084 | 11.374 | 15.542 | 90.00 | 108.79 | 90.00 | -1171.592 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 9.813 | 10.985 | 15.521 | 90.00 | 108.29 | 90.00 | -1176.965 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.039 | 11.050 | 15.001 | 90.00 | 108.29 | 90.00 | -102045.541 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21 (4) | 10.151 | 11.301 | 15.427 | 90.00 | 108.87 | 90.00 | -1171.526 eV | 0.40% | 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.