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 | Pca21 (29) | 7.887 | 11.946 | 11.928 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.121 | 11.279 | 11.580 | 90.00 | 90.00 | 90.00 | -702.926 eV | 4.02% | Download CIF |
| MACE-OFF | Pca21 (29) | 7.925 | 12.396 | 11.498 | 90.00 | 90.00 | 90.00 | -150026.628 kJ/mol | 1.31% | Download CIF |
| UMA Best | Pca21 (29) | 8.058 | 12.245 | 12.192 | 90.00 | 90.00 | 90.00 | -702.204 eV | 1.15% | Download CIF |
| GAFF+MACE | Pca21 (29) | 6.300 | 15.345 | 12.744 | 90.00 | 90.00 | 90.00 | -702.566 eV | 9.24% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 6.553 | 14.602 | 11.925 | 90.00 | 90.00 | 90.00 | -150026.288 kJ/mol | 6.53% | Download CIF |
| GAFF+UMA | Pca21 (29) | 6.570 | 15.147 | 12.358 | 90.00 | 90.00 | 90.00 | -701.654 eV | 7.85% | 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.