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) | 6.907 | 7.112 | 10.327 | 90.00 | 97.31 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.548 | 6.949 | 9.682 | 90.00 | 92.15 | 90.00 | -331.818 eV | 2.77% | Download CIF |
| MACE-OFF | P21 (4) | 6.703 | 6.845 | 10.207 | 90.00 | 94.52 | 90.00 | -42086.582 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21 (4) | 6.918 | 7.120 | 10.335 | 90.00 | 97.28 | 90.00 | -330.408 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 6.652 | 6.991 | 9.799 | 90.00 | 93.99 | 90.00 | -331.659 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.717 | 6.824 | 10.295 | 90.00 | 95.91 | 90.00 | -42086.501 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 6.873 | 7.060 | 10.370 | 90.00 | 96.43 | 90.00 | -330.397 eV | 0.35% | 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.