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) | 8.585 | 10.950 | 12.114 | 90.00 | 94.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.434 | 10.504 | 11.602 | 90.00 | 99.17 | 90.00 | -746.258 eV | 2.13% | Download CIF |
| MACE-OFF | P21/c (14) | 6.977 | 9.134 | 10.054 | 90.00 | 90.71 | 90.00 | -63884.129 kJ/mol | 9.05% | Download CIF |
| UMA | P21 (4) | 8.579 | 10.715 | 12.060 | 90.00 | 96.85 | 90.00 | -742.209 eV | 0.68% | Download CIF |
| GAFF+MACE | P21 (4) | 8.446 | 10.612 | 11.677 | 90.00 | 96.71 | 90.00 | -746.158 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.446 | 10.771 | 11.819 | 90.00 | 95.75 | 90.00 | -65073.178 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA Best | P21 (4) | 8.551 | 10.849 | 12.046 | 90.00 | 96.26 | 90.00 | -742.192 eV | 0.50% | 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.