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) | 17.538 | 10.366 | 12.208 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 16.734 | 10.160 | 12.005 | 90.00 | 90.00 | 90.00 | -1531.539 eV | 1.37% | Download CIF |
| MACE-OFF | Pca21 (29) | 17.053 | 10.209 | 11.896 | 90.00 | 90.00 | 90.00 | -163831.433 kJ/mol | 1.14% | Download CIF |
| UMA Best | Pca21 (29) | 17.420 | 10.390 | 12.090 | 90.00 | 90.00 | 90.00 | -1528.954 eV | 0.31% | Download CIF |
| GAFF+MACE | Pca21 (29) | 16.615 | 10.270 | 12.087 | 90.00 | 90.00 | 90.00 | -1531.307 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 16.795 | 10.320 | 12.066 | 90.00 | 90.00 | 90.00 | -163831.309 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | Pca21 (29) | 17.127 | 10.384 | 12.271 | 90.00 | 90.00 | 90.00 | -1528.820 eV | 0.51% | 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.