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) | 22.171 | 4.134 | 14.224 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 22.195 | 4.080 | 13.865 | 90.00 | 90.00 | 90.00 | -923.521 eV | 0.66% | Download CIF |
| MACE-OFF | Pca21 (29) | 22.250 | 3.965 | 14.122 | 90.00 | 90.00 | 90.00 | -107456.255 kJ/mol | 0.86% | Download CIF |
| UMA Best | Pca21 (29) | 22.153 | 4.120 | 14.220 | 90.00 | 90.00 | 90.00 | -919.484 eV | 0.08% | Download CIF |
| GAFF+MACE | Pca21 (29) | 22.149 | 4.093 | 13.853 | 90.00 | 90.00 | 90.00 | -923.525 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.575 | 3.985 | 14.227 | 90.00 | 90.00 | 90.00 | -107456.290 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.552 | 4.103 | 14.574 | 90.00 | 90.00 | 90.00 | -919.434 eV | 1.00% | 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.