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) | 32.874 | 7.860 | 10.567 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 32.970 | 7.451 | 10.690 | 90.00 | 90.00 | 90.00 | -1854.729 eV | 1.11% | Download CIF |
| MACE-OFF | Pca21 (29) | 32.378 | 7.676 | 10.208 | 90.00 | 90.00 | 90.00 | -175118.710 kJ/mol | 1.21% | Download CIF |
| UMA Best | Pca21 (29) | 32.872 | 7.859 | 10.561 | 90.00 | 90.00 | 90.00 | -1846.751 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 33.409 | 7.605 | 10.349 | 90.00 | 90.00 | 90.00 | -1854.171 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 33.632 | 7.520 | 10.339 | 90.00 | 90.00 | 90.00 | -175118.470 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pca21 (29) | 33.706 | 7.589 | 10.579 | 90.00 | 90.00 | 90.00 | -1846.510 eV | 1.01% | 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.