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) | 15.799 | 8.387 | 21.179 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.510 | 8.212 | 20.737 | 90.00 | 90.00 | 90.00 | -1799.695 eV | 1.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.594 | 8.288 | 20.556 | 90.00 | 90.00 | 90.00 | -179780.534 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pca21 (29) | 15.802 | 8.389 | 21.180 | 90.00 | 90.00 | 90.00 | -1789.736 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.030 | 8.665 | 21.049 | 90.00 | 90.00 | 90.00 | -1800.108 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.087 | 8.525 | 20.439 | 90.00 | 90.00 | 90.00 | -179780.515 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.253 | 8.720 | 20.714 | 90.00 | 90.00 | 90.00 | -1789.445 eV | 1.60% | 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.